6-(2-methylpropyl)-2-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 490486
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCc1ccc(N2C(=O)CCC2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCc1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)10-15-11-17(23-20(27)22-15)19(26)21-12-14-5-7-16(8-6-14)24-9-3-4-18(24)25/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,26)(H,22,23,27)
• InChIKey: PXAALDYLJBEFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-2-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-(2-methylpropyl)-2-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-2-oxo-N-[4-(2-oxopyrrolidin-1-yl)benzyl]-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4954029
• LogD (pH = 7.4): 1.4931625
• Log P: 1.4954317
• 摩尔折射率: 103.0486 cm^3
• 极化性: 38.765255 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 1.62
• LOG S: -3.27
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6