3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 696904
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CCc2c(nc(nc2C)O)C)cc1
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H24N4O3/c1-13-17(14(2)23-20(27)22-13)9-10-18(25)21-12-15-5-7-16(8-6-15)24-11-3-4-19(24)26/h5-8H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,23,27)
• InChIKey: JOOLEHOGHUTOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[4-(2-oxopyrrolidin-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.356993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2399926
• LogD (pH = 7.4): 1.2399988
• Log P: 1.2399994
• 摩尔折射率: 101.9465 cm^3
• 极化性: 38.69482 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.33
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6