N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 646277
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)c2ccncc2)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H19N5O2/c1-14-3-2-4-18(9-14)26-13-17(10-19(26)27)25-21(28)16-11-23-20(24-12-16)15-5-7-22-8-6-15/h2-9,11-12,17H,10,13H2,1H3,(H,25,28)
• InChIKey: PNSGEXGKGZTCON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.226286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.60839
• LogD (pH = 7.4): 1.6103178
• Log P: 1.6103431
• 摩尔折射率: 114.8712 cm^3
• 极化性: 39.94981 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.92
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4