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

• ChemBase编号: 442100
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1cnc(nc1)c1cccnc1)C1CCCCC1
• InChI: InChI=1S/C20H26N4OS/c1-2-26-12-11-24(18-8-4-3-5-9-18)20(25)17-14-22-19(23-15-17)16-7-6-10-21-13-16/h6-7,10,13-15,18H,2-5,8-9,11-12H2,1H3
• InChIKey: UYWCVWPOSYIGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)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): 3.0821314
• LogD (pH = 7.4): 3.09034
• Log P: 3.0904458
• 摩尔折射率: 117.7862 cm^3
• 极化性: 41.507305 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: 2.91
• LOG S: -4.39
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7