N-[2-(benzylsulfanyl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 523593
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCCSCc1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-15-18(13-23-19(24-15)17-8-5-9-21-12-17)20(25)22-10-11-26-14-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H,22,25)
• InChIKey: POOXGFSGULAEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.478459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7268252
• LogD (pH = 7.4): 2.735036
• Log P: 2.7351422
• 摩尔折射率: 116.3308 cm^3
• 极化性: 40.707363 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.4
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7