2-methyl-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 512256
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H16N4O/c1-13-20-12-16(17(22-13)14-7-3-2-4-8-14)18(23)21-11-15-9-5-6-10-19-15/h2-10,12H,11H2,1H3,(H,21,23)
• InChIKey: WCWQEKXEPQAMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-methyl-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.867485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2449944
• LogD (pH = 7.4): 2.2629993
• Log P: 2.263234
• 摩尔折射率: 88.0195 cm^3
• 极化性: 34.642704 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.26
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4