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C21H21N3O6 Timidin, α – [(1-naftalenylmetil)amino]- α -oxo- (ACI)
Nombor Pendaftaran CAS
1262015-90-6
| Sifat Fizikal Utama | Nilai | keadaan |
| Berat Molekul | 411.41 | - |
| Ketumpatan (Diramalkan) | 1.460±0.06 g/cm3 | Suhu: 20 °C; Tekan: 760 Torr |
| pKa (Diramalkan) | 8.23±0.10 | Suhu Paling Berasid: 25 °C |
SENYUM Canonical
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
SENYUMAN Isomerik
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/j1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1
Kunci InChI
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Nama Lain untuk Bahan ini
α -[(1-Naftalenylmetil)amino]- α -oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 urutan yang dituntut
Hartanah tersedia
Biologi
bahan kimia
Ketumpatan
Lipinski
Berkaitan Struktur
| Harta benda | Nilai | keadaan | Sumber |
| Faktor Biopekatan | 3.23 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 3.23 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 3.23 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 3.23 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 3.23 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 3.19 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 2.85 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.40 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Sumber Keadaan Nilai Harta |
| Koc 80.5 pH 1; Suhu: 25 °C (1) ACD |
| Koc 80.5 pH 2; Suhu: 25 °C (1) ACD |
| Koc 80.5 pH 3; Suhu: 25 °C (1) ACD |
| Koc 80.5 pH 4; Suhu: 25 °C (1) ACD |
| Koc 80.4 pH 5; Suhu: 25 °C (1) ACD |
| Koc 79.5 pH 6; Suhu: 25 °C (1) ACD |
| Koc 71.1 pH 7; Suhu: 25 °C (1) ACD |
| Koc 34.9 pH 8; Suhu: 25 °C (1) ACD |
| Koc 6.35 pH 9; Suhu: 25 °C (1) ACD |
| Koc 1.39 pH 10; Suhu: 25 °C (1) ACD |
| logD 0.97 pH 1; Suhu: 25 °C (1) ACD |
| logD 0.97 pH 2; Suhu: 25 °C (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| logD | 0.97 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 0.97 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 0.97 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 0.97 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 0.92 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 0.61 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | -0.13 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | -0.79 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 0.973±0.586 | Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Jisim | 5.3 x 10-3 g/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-3 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-3 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-3 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-3 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-3 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-3 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.8 x 10-3 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.012 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.066 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.30 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.3 x 10-3 g/L | Air Tidak Penampan pH 6.37; Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Molar | 1.3 x 10-5 mol/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.3 x 10-5 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.3 x 10-5 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.3 x 10-5 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.3 x 10-5 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.3 x 10-5 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.3 x 10-5 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.4 x 10-5 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 2.9 x 10-5 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.6 x 10-4 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 7.4 x 10-4 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| Keterlarutan Molar | 1.3 x 10-5 mol/L | Air Tidak Penampan pH 6.37; Suhu: 25 °C | (1) ACD |
| Berat Molekul | 411.41 | ||
| pKa | 8.23±0.10 | Suhu Paling Berasid: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Suhu Paling Asas: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta benda | Nilai | keadaan | Sumber |
| Ketumpatan | 1.460±0.06 g/cm3 | Suhu: 20 °C; Tekan: 760 Torr | (1) ACD |
| Isipadu Molar | 281.6±3.0 cm3/mol | Suhu: 20 °C; Tekan: 760 Torr | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta benda | Nilai | keadaan | Sumber |
| Bon Boleh Putar Bebas | 7 | (1) ACD | |
| H Penerima | 9 | (1) ACD | |
| H Penderma | 4 | (1) ACD | |
| H Jumlah Penderma/Penerima | 13 | (1) ACD | |
| logP | 0.973±0.586 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 411.41 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Harta benda | Nilai | Sumber Keadaan |
| Kawasan Permukaan Kutub | 128 A2 | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1 H NMR
13 C NMR
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