N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 534052
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1ccc(C(=O)Nc2c(cccc2C)C)cc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H18N4O4/c1-11-4-3-5-12(2)17(11)24-18(26)13-6-8-14(9-7-13)21-19(27)15-10-16(25)23-20(28)22-15/h3-10H,1-2H3,(H,21,27)(H,24,26)(H2,22,23,25,28)
• InChIKey: DYPYPMJOZNMTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(4-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.283517
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.3252943
• LogD (pH = 7.4): 2.3197877
• Log P: 2.325365
• 摩尔折射率: 107.1678 cm^3
• 极化性: 38.35661 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: 0.51
• LOG S: -2.39
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 4