N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 840784
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1cnccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O/c1-17-12-21(13-18(2)27-17)24(29)28(16-19-6-5-10-25-14-19)11-9-20-15-26-23-8-4-3-7-22(20)23/h3-8,10,12-15,26H,9,11,16H2,1-2H3
• InChIKey: JCHKPLXVJQUWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 16.155348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7910635
• LogD (pH = 7.4): 2.9330115
• Log P: 2.935003
• 摩尔折射率: 114.8657 cm^3
• 极化性: 44.842846 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6