N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 640027
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)c2cnccc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)12-24-11-15(7-16(24)25)23-18(26)14-9-21-17(22-10-14)13-5-4-6-20-8-13/h4-6,8-10,15H,7,11-12H2,1-3H3,(H,23,26)
• InChIKey: NYMHMPYGDZAOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.182599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1086868
• LogD (pH = 7.4): 1.1169007
• Log P: 1.1170073
• 摩尔折射率: 108.1947 cm^3
• 极化性: 37.81773 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: 0.87
• LOG S: -2.52
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5