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

• ChemBase编号: 489216
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(c1cc(ncc1)c1ccc(C(N(C)C)C)cc1)NC
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C17H21N3O/c1-12(20(3)4)13-5-7-14(8-6-13)16-11-15(9-10-19-16)17(21)18-2/h5-12H,1-4H3,(H,18,21)
• InChIKey: MHPZGJASYQFIHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0010837
• LogD (pH = 7.4): 0.57277673
• Log P: 2.2209373
• 摩尔折射率: 85.6019 cm^3
• 极化性: 33.98879 Å^3
• 极化表面积: 45.23 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: 1.61
• LOG S: -2.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4