N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 860498
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H20N4O4/c1-9-7-10(5-6-11(9)19-15(24)17(2,3)4)18-14(23)12-8-13(22)21-16(25)20-12/h5-8H,1-4H3,(H,18,23)(H,19,24)(H2,20,21,22,25)
• InChIKey: BHAFIHHQRLYDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.283647
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7572349
• LogD (pH = 7.4): 1.7517298
• Log P: 1.7573056
• 摩尔折射率: 95.1585 cm^3
• 极化性: 34.417168 Å^3
• 极化表面积: 116.4 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: 4
• Log P: 0.3
• LOG S: -3.28
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 4