N-(5-methyl-2-pentanamidophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 635589
• 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(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H20N4O4/c1-3-4-5-14(22)18-11-7-6-10(2)8-12(11)19-16(24)13-9-15(23)21-17(25)20-13/h6-9H,3-5H2,1-2H3,(H,18,22)(H,19,24)(H2,20,21,23,25)
• InChIKey: GGVSWAFXTDWOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2-pentanamidophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(5-methyl-2-pentanamidophenyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[5-methyl-2-(pentanoylamino)phenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282972
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.5473716
• LogD (pH = 7.4): 1.5418582
• Log P: 1.5474423
• 摩尔折射率: 95.285 cm^3
• 极化性: 34.41784 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 6