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C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl) amino]- α -oxo- (ACI)
Nọmba iforukọsilẹ CAS
1262015-90-6
| Key Properties Properties | Iye | Ipo |
| Òṣuwọn Molikula | 411.41 | - |
| iwuwo (Asọtẹlẹ) | 1,460 ± 0,06 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr |
| pKa (Asọtẹlẹ) | 8.23 ± 0.10 | Pupọ Epo otutu: 25 °C |
Ẹ̀RẸ̀ KẸ̀LẸ̀
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
ISOMERIC SMILES
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO) )[C@@H](O)C4
InChi
InChi = 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14 (12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1
InChi Key
UDHOSZAWIHGTB-RCCFBDPRSA-N
3 Awọn orukọ miiran fun nkan yii
α - [(1-Naphthalenylmethyl) amino] - α -oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 beere ọkọọkan
Awọn ohun-ini ti o wa
Ti ibi
Kemikali
iwuwo
Lipinski
Ilana Jẹmọ
| Ohun ini | Iye | Ipo | Orisun |
| Bioconcentration ifosiwewe | 3.23 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 3.23 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 3.23 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 3.23 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 3.23 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 3.19 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2.85 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.40 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.0 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini Iye Ipò Orisun |
| Koc 80,5 pH 1; Iwọn otutu: 25 °C (1) ACD |
| Koc 80.5 pH 2; Iwọn otutu: 25 °C (1) ACD |
| Koc 80,5 pH 3; Iwọn otutu: 25 °C (1) ACD |
| Koc 80,5 pH 4; Iwọn otutu: 25 °C (1) ACD |
| Koc 80.4 pH 5; Iwọn otutu: 25 °C (1) ACD |
| Koc 79,5 pH 6; Iwọn otutu: 25 °C (1) ACD |
| Koc 71,1 pH 7; Iwọn otutu: 25 °C (1) ACD |
| Koc 34,9 pH 8; Iwọn otutu: 25 °C (1) ACD |
| Koc 6.35 pH 9; Iwọn otutu: 25 °C (1) ACD |
| Koc 1,39 pH 10; Iwọn otutu: 25 °C (1) ACD |
| logD 0,97 pH 1; Iwọn otutu: 25 °C (1) ACD |
| logD 0,97 pH 2; Iwọn otutu: 25 °C (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| logD | 0.97 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| logD | 0.97 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| logD | 0.97 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| logD | 0.97 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| logD | 0.92 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| logD | 0.61 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| logD | -0.13 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| logD | -0.79 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logP | 0,973 ± 0.586 | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Isoju Agbekale | 5.3 x 10-3 g/L | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-3 g/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-3 g/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-3 g/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-3 g/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-3 g/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-3 g/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.8 x 10-3 g/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.012 g/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.066 g/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.30 g/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-3 g/L | Omi ti a ko fi silẹ pH 6.37; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Inu inu Molar | 1.3 x 10-5 mol/L | Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-5 mol/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,4 x 10-5 mol/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.9 x 10-5 mol/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,6 x 10-4 mol/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 7.4 x 10-4 mol/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Solubility Molar | 1.3 x 10-5 mol/L | Omi ti a ko fi silẹ pH 6.37; Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 411.41 | ||
| pKa | 8.23 ± 0.10 | Pupọ Epo otutu: 25 °C | (1) ACD |
| pKa | -1.90 ± 0.20 | Pupọ Ipilẹ otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Ipo | Orisun |
| iwuwo | 1,460 ± 0,06 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
| Iwọn didun Molar | 281,6 ± 3,0 cm3 / mol | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Ipo | Orisun |
| Larọwọto Rotatable Bonds | 7 | (1) ACD | |
| H Awọn olugba | 9 | (1) ACD | |
| H Awọn oluranlọwọ | 4 | (1) ACD | |
| H Oluranlọwọ / Olugba Apapọ | 13 | (1) ACD | |
| logP | 0,973 ± 0.586 | Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 411.41 |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Orisun ipo |
| Pola dada Area | 128 A2 | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra wa
1 H NMR
13 C NMR
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