1-methyl-N-[(6-methylquinolin-5-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 449524
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H16N4O3/c1-10-5-6-14-11(4-3-7-18-14)12(10)8-19-15(22)13-9-21(2)17(24)20-16(13)23/h3-7,9H,8H2,1-2H3,(H,19,22)(H,20,23,24)
• InChIKey: RHLZSWWIWFYRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(6-methylquinolin-5-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-N-[(6-methylquinolin-5-yl)methyl]-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-N-[(6-methylquinolin-5-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74009633
• LogD (pH = 7.4): 0.75632936
• Log P: 0.7679108
• 摩尔折射率: 87.2343 cm^3
• 极化性: 34.25083 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.79
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 3