N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 756470
• 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(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H19N5O/c1-13-6-8-22-17(9-13)18(14-4-5-14)25-20(26)16-11-23-19(24-12-16)15-3-2-7-21-10-15/h2-3,6-12,14,18H,4-5H2,1H3,(H,25,26)
• InChIKey: PJHYSWKIIRNTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.049961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1720614
• LogD (pH = 7.4): 2.2555547
• Log P: 2.256717
• 摩尔折射率: 108.6136 cm^3
• 极化性: 37.850536 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