4-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 404411
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: n1c(c(C(=O)NCCSc2n(ccn2)C)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCSc1nccn1C
• InChI: InChI=1S/C16H16N6O2S/c1-22-7-5-19-16(22)25-8-6-18-14(23)12-10-20-13(21-15(12)24)11-3-2-4-17-9-11/h2-5,7,9-10H,6,8H2,1H3,(H,18,23)(H,20,21,24)
• InChIKey: RFMZJSLQEHCWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9435607
• LogD (pH = 7.4): 2.1303346
• Log P: 2.1336024
• 摩尔折射率: 106.6219 cm^3
• 极化性: 36.314613 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6