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

• ChemBase编号: 759944
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(c(CNC(=O)c2ncccc2)cccn1)N(C)C
• Canonical SMILES: O=C(c1ccccn1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C14H16N4O/c1-18(2)13-11(6-5-9-16-13)10-17-14(19)12-7-3-4-8-15-12/h3-9H,10H2,1-2H3,(H,17,19)
• InChIKey: RFDFXMMGFYFSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.506851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6791243
• LogD (pH = 7.4): 1.3965704
• Log P: 1.4250422
• 摩尔折射率: 74.702 cm^3
• 极化性: 27.624542 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3