N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide

• ChemBase编号: 544143
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(CNC(=O)c2cc(ncc2)CCC)cccn1)N(C)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H22N4O/c1-4-6-15-11-13(8-10-18-15)17(22)20-12-14-7-5-9-19-16(14)21(2)3/h5,7-11H,4,6,12H2,1-3H3,(H,20,22)
• InChIKey: RFDJYPRWCXMZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.200965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5596775
• LogD (pH = 7.4): 2.2870662
• Log P: 2.3156664
• 摩尔折射率: 88.8934 cm^3
• 极化性: 33.064735 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6