N-butyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 793049
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCCC)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)c1cccnc1)Cc1sccc1C
• InChI: InChI=1S/C20H22N4OS/c1-3-4-9-24(14-18-15(2)7-10-26-18)20(25)17-12-22-19(23-13-17)16-6-5-8-21-11-16/h5-8,10-13H,3-4,9,14H2,1-2H3
• InChIKey: AGROSZBBNBTPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-butyl-N-[(3-methyl-2-thienyl)methyl]-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): 3.804805
• LogD (pH = 7.4): 3.8130133
• Log P: 3.8131192
• 摩尔折射率: 115.2656 cm^3
• 极化性: 39.964947 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: 3.11
• LOG S: -4.53
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7