2-{4-[1-(dimethylamino)ethyl]phenyl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 576011
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c(nc(cc1)C)c1ccc(C(N(C)C)C)cc1)C(=O)N
• Canonical SMILES: CN(C(c1ccc(cc1)c1nc(C)ccc1C(=O)N)C)C
• InChI: InChI=1S/C17H21N3O/c1-11-5-10-15(17(18)21)16(19-11)14-8-6-13(7-9-14)12(2)20(3)4/h5-10,12H,1-4H3,(H2,18,21)
• InChIKey: WETCGCCMAMMMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-6-methylpyridine-3-carboxamide
• 别名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.49915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0889899
• LogD (pH = 7.4): 0.51250625
• Log P: 2.1286314
• 摩尔折射率: 85.2967 cm^3
• 极化性: 33.912647 Å^3
• 极化表面积: 59.22 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: 2.07
• LOG S: -3.04
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4