N-ethyl-2-{[2-(1H-indol-1-yl)ethyl](methyl)amino}pyridine-3-carboxamide

• ChemBase编号: 556542
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(N(CCn2ccc3c2cccc3)C)nccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cccnc1N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H22N4O/c1-3-20-19(24)16-8-6-11-21-18(16)22(2)13-14-23-12-10-15-7-4-5-9-17(15)23/h4-12H,3,13-14H2,1-2H3,(H,20,24)
• InChIKey: WTUKPECTSBPPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[2-(1H-indol-1-yl)ethyl](methyl)amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-{[2-(indol-1-yl)ethyl](methyl)amino}pyridine-3-carboxamide
• 别名: N-ethyl-2-[[2-(1H-indol-1-yl)ethyl](methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.220755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8615177
• LogD (pH = 7.4): 3.0110438
• Log P: 3.013358
• 摩尔折射率: 97.4391 cm^3
• 极化性: 37.34569 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6