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

• ChemBase编号: 489338
• 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)Nc1c(C(=O)Nc2c(CC)cccc2)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H18N4O4/c1-2-12-7-3-5-9-14(12)21-18(26)13-8-4-6-10-15(13)22-19(27)16-11-17(25)24-20(28)23-16/h3-11H,2H2,1H3,(H,21,26)(H,22,27)(H2,23,24,25,28)
• InChIKey: AXGWSMPCJPBWLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.282629
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.2564414
• LogD (pH = 7.4): 2.2509239
• Log P: 2.2565122
• 摩尔折射率: 106.7276 cm^3
• 极化性: 38.432003 Å^3
• 极化表面积: 116.4 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: 4
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 5