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

• ChemBase编号: 365254
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: C(=O)(c1cc(c2cc(C(N(C)C)C)ccc2)ncc1)N
• Canonical SMILES: CN(C(c1cccc(c1)c1nccc(c1)C(=O)N)C)C
• InChI: InChI=1S/C16H19N3O/c1-11(19(2)3)12-5-4-6-13(9-12)15-10-14(16(17)20)7-8-18-15/h4-11H,1-3H3,(H2,17,20)
• InChIKey: OBFIIYDLLRMELO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.996437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3290496
• LogD (pH = 7.4): 0.099355735
• Log P: 1.9972612
• 摩尔折射率: 80.7052 cm^3
• 极化性: 32.142677 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: 1.73
• LOG S: -2.64
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4