2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 841578
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-13-6-4-5-7-17(13)20(16-8-10-22-11-9-16)25-19(26)12-18-14(2)23-15(3)24-21(18)27/h4-11,20H,12H2,1-3H3,(H,25,26)(H,23,24,27)
• InChIKey: BQVULIKTXLQTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3276922
• LogD (pH = 7.4): 1.426686
• Log P: 1.4340619
• 摩尔折射率: 104.2909 cm^3
• 极化性: 39.527237 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.97
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5