N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 461487
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)c1nc(=O)[nH]c(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCC1CC(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)8-14-10-16(23-20(27)22-14)19(26)21-11-13-9-18(25)24(3)17-7-5-4-6-15(13)17/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,21,26)(H,22,23,27)
• InChIKey: HYAPFWCTUKIAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2697066
• LogD (pH = 7.4): 1.2674663
• Log P: 1.2697353
• 摩尔折射率: 103.0026 cm^3
• 极化性: 38.767048 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 2.09
• LOG S: -3.67
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5