N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 444220
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)c2cnc(nc2)c2ccncc2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H19N5O2/c27-19-2-1-11-26(19)18-5-3-15(4-6-18)12-25-21(28)17-13-23-20(24-14-17)16-7-9-22-10-8-16/h3-10,13-14H,1-2,11-12H2,(H,25,28)
• InChIKey: QQYGLEZRRXXXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.112795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2532855
• LogD (pH = 7.4): 1.2552133
• Log P: 1.2552388
• 摩尔折射率: 115.4384 cm^3
• 极化性: 40.021748 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.74
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5