2,4-dimethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide

• ChemBase编号: 645362
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C(=O)(c1c(NC(=O)c2c(nc(nc2)C)C)cccc1)N(c1ccccc1)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)Nc1ccccc1C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H20N4O2/c1-14-18(13-22-15(2)23-14)20(26)24-19-12-8-7-11-17(19)21(27)25(3)16-9-5-4-6-10-16/h4-13H,1-3H3,(H,24,26)
• InChIKey: OAXGTNPWASLJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-(2-{[methyl(phenyl)amino]carbonyl}phenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.64881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7153993
• LogD (pH = 7.4): 2.7155886
• Log P: 2.715615
• 摩尔折射率: 106.1211 cm^3
• 极化性: 39.128742 Å^3
• 极化表面积: 75.19 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: 2.06
• LOG S: -3.59
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4