4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 511949
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C19H18N4O2S/c1-23(12-13-6-5-7-14(10-13)26-2)19(25)15-11-21-17(22-18(15)24)16-8-3-4-9-20-16/h3-11H,12H2,1-2H3,(H,21,22,24)
• InChIKey: LGRFCXJVXLBNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[3-(methylthio)benzyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.612087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.18057
• LogD (pH = 7.4): 4.1803465
• Log P: 4.180606
• 摩尔折射率: 114.1422 cm^3
• 极化性: 39.5301 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5