N-ethyl-4-hydroxy-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 733795
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(c(nc(nc1)c1cnccc1)O)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccnc1)CCSc1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c1-2-24(11-12-27-16-8-4-3-5-9-16)20(26)17-14-22-18(23-19(17)25)15-7-6-10-21-13-15/h3-10,13-14H,2,11-12H2,1H3,(H,22,23,25)
• InChIKey: KBTAMSKCIXGRES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.742482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.943518
• LogD (pH = 7.4): 3.9512
• Log P: 3.9514945
• 摩尔折射率: 118.9424 cm^3
• 极化性: 41.37032 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.09
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7