6-cyano-N-{[2-(diethylamino)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 850537
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(CNC(=O)c2cnc(C#N)cc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc(nc1)C#N)CC
• InChI: InChI=1S/C17H19N5O/c1-3-22(4-2)16-13(6-5-9-19-16)11-21-17(23)14-7-8-15(10-18)20-12-14/h5-9,12H,3-4,11H2,1-2H3,(H,21,23)
• InChIKey: WQRWCOIECABYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{[2-(diethylamino)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-{[2-(diethylamino)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-cyano-N-{[2-(diethylamino)pyridin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.542217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2929461
• LogD (pH = 7.4): 1.9700389
• Log P: 1.9947542
• 摩尔折射率: 89.9208 cm^3
• 极化性: 33.142815 Å^3
• 极化表面积: 81.91 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6