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

• ChemBase编号: 361733
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(c(CNC(=O)c2cnc(cc2)C)cccn1)N(C)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H18N4O/c1-11-6-7-13(10-17-11)15(20)18-9-12-5-4-8-16-14(12)19(2)3/h4-8,10H,9H2,1-3H3,(H,18,20)
• InChIKey: WXPDSJHLOREUKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.074685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39528766
• LogD (pH = 7.4): 1.1417068
• Log P: 1.170562
• 摩尔折射率: 79.6655 cm^3
• 极化性: 29.383717 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: 1.79
• LOG S: -4.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3