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

• ChemBase编号: 653924
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H20N4O3/c1-20(2)14-11(6-5-9-17-14)10-18-15(21)12-7-8-13(22-3)19-16(12)23-4/h5-9H,10H2,1-4H3,(H,18,21)
• InChIKey: AZMXAODXXDLANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1668568
• LogD (pH = 7.4): 1.884292
• Log P: 1.9127643
• 摩尔折射率: 88.6274 cm^3
• 极化性: 32.694153 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.01
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3