N-(2H-1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 428025
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)c1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N4O3/c1-13-16(10-22-19(23-13)15-4-3-7-21-9-15)20(25)24(2)11-14-5-6-17-18(8-14)27-12-26-17/h3-10H,11-12H2,1-2H3
• InChIKey: VCDALDAGKGMQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0184987
• LogD (pH = 7.4): 2.0267031
• Log P: 2.026809
• 摩尔折射率: 109.8193 cm^3
• 极化性: 38.26375 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4