6-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 650094
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(C(=O)N)cnc(c2cc(C(N(C)C)C)ccc2)cc1
• Canonical SMILES: CC(c1cccc(c1)c1ccc(cn1)C(=O)N)N(C)C
• InChI: InChI=1S/C16H19N3O/c1-11(19(2)3)12-5-4-6-13(9-12)15-8-7-14(10-18-15)16(17)20/h4-11H,1-3H3,(H2,17,20)
• InChIKey: DZKTXNKZGOHUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxamide
• 别名: 6-{3-[1-(dimethylamino)ethyl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.5058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3283367
• LogD (pH = 7.4): 0.10253016
• Log P: 1.9972612
• 摩尔折射率: 80.7052 cm^3
• 极化性: 32.142883 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: 2.04
• LOG S: -2.9
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4