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

• ChemBase编号: 792167
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(CNC(=O)c2cnc(cc2)C)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc(nc1)C)CC
• InChI: InChI=1S/C17H22N4O/c1-4-21(5-2)16-14(7-6-10-18-16)11-20-17(22)15-9-8-13(3)19-12-15/h6-10,12H,4-5,11H2,1-3H3,(H,20,22)
• InChIKey: HUQQRUDLWNJJHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.073575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1530004
• LogD (pH = 7.4): 1.8590795
• Log P: 1.8841779
• 摩尔折射率: 89.1627 cm^3
• 极化性: 33.065662 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: 2.85
• LOG S: -4.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3