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

• ChemBase编号: 411702
• 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)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H20N4O4/c1-9-10(14(23)21-17(2,3)4)6-5-7-11(9)18-15(24)12-8-13(22)20-16(25)19-12/h5-8H,1-4H3,(H,18,24)(H,21,23)(H2,19,20,22,25)
• InChIKey: XETAYYZULLKTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.28359
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.8482639
• LogD (pH = 7.4): 0.84275836
• Log P: 0.8483348
• 摩尔折射率: 94.3738 cm^3
• 极化性: 34.220997 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: -0.24
• LOG S: -2.82
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 4