6-(dimethylamino)-N-[2-(1H-indol-1-yl)ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 865472
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(ccc2c1cccc2)CCN(C(=O)c1cnc(N(C)C)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N(C)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H22N4O/c1-21(2)18-9-8-16(14-20-18)19(24)22(3)12-13-23-11-10-15-6-4-5-7-17(15)23/h4-11,14H,12-13H2,1-3H3
• InChIKey: OGPGZJPBKOSRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[2-(1H-indol-1-yl)ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[2-(indol-1-yl)ethyl]-N-methylpyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[2-(1H-indol-1-yl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7794483
• LogD (pH = 7.4): 2.878788
• Log P: 2.8802261
• 摩尔折射率: 97.5872 cm^3
• 极化性: 37.425873 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5