4-methyl-N-(2-methylpropyl)-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 710794
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1C)c1cccnc1)Cc1cscc1)C
• InChI: InChI=1S/C20H22N4OS/c1-14(2)11-24(12-16-6-8-26-13-16)20(25)18-10-22-19(23-15(18)3)17-5-4-7-21-9-17/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: BXCQJILGVMRIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-methylpropyl)-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-(2-methylpropyl)-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-isobutyl-4-methyl-2-pyridin-3-yl-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2927952
• LogD (pH = 7.4): 3.300999
• Log P: 3.3011048
• 摩尔折射率: 114.9024 cm^3
• 极化性: 39.968212 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.46
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6