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

• ChemBase编号: 393198
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H20N4O2S/c1-3-24(13-14-6-8-16(27-2)9-7-14)20(26)17-12-22-18(23-19(17)25)15-5-4-10-21-11-15/h4-12H,3,13H2,1-2H3,(H,22,23,25)
• InChIKey: LRDYSJBPYXMKKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.739025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.135301
• LogD (pH = 7.4): 4.142981
• Log P: 4.143277
• 摩尔折射率: 119.2628 cm^3
• 极化性: 41.364693 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6