N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 794174
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(CNC(=O)c2cc(ncc2)NC)cccn1)N(CC)CC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C17H23N5O/c1-4-22(5-2)16-14(7-6-9-20-16)12-21-17(23)13-8-10-19-15(11-13)18-3/h6-11H,4-5,12H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: AZAJRSDCNYPIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.260139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0226034
• LogD (pH = 7.4): 1.7939726
• Log P: 1.8200434
• 摩尔折射率: 95.0785 cm^3
• 极化性: 34.283367 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.08
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3