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

• ChemBase编号: 395393
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c(CNC(=O)c2cnccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cccnc1)CC
• InChI: InChI=1S/C16H20N4O/c1-3-20(4-2)15-13(7-6-10-18-15)12-19-16(21)14-8-5-9-17-11-14/h5-11H,3-4,12H2,1-2H3,(H,19,21)
• InChIKey: CDHRQPSNAJYJOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.768537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0459194
• LogD (pH = 7.4): 1.7280282
• Log P: 1.7528077
• 摩尔折射率: 84.5712 cm^3
• 极化性: 31.300743 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: 2.35
• LOG S: -3.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3