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

• ChemBase编号: 476272
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1cccnc1)CCSc1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-2-24(11-12-26-18-8-4-3-5-9-18)20(25)17-14-22-19(23-15-17)16-7-6-10-21-13-16/h3-10,13-15H,2,11-12H2,1H3
• InChIKey: GXYAEZADSUBAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.946255
• LogD (pH = 7.4): 2.9544642
• Log P: 2.95457
• 摩尔折射率: 116.648 cm^3
• 极化性: 40.76902 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7