N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 634874
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: N(C(=O)c1cnc(nc1)c1cnccc1)C(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C20H19N5O/c1-13-4-2-9-22-17(13)18(14-6-7-14)25-20(26)16-11-23-19(24-12-16)15-5-3-8-21-10-15/h2-5,8-12,14,18H,6-7H2,1H3,(H,25,26)
• InChIKey: JCEYEVSNKLHZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.060866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2017417
• LogD (pH = 7.4): 2.2559884
• Log P: 2.256717
• 摩尔折射率: 108.6136 cm^3
• 极化性: 37.85235 Å^3
• 极化表面积: 80.66 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: 1.65
• LOG S: -1.83
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5