6-(5-methyl-1H-indol-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 857962
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C23H22N4O/c1-16-7-9-21-19(13-16)20(15-27-21)22-10-8-17(14-26-22)23(28)25-12-4-6-18-5-2-3-11-24-18/h2-3,5,7-11,13-15,27H,4,6,12H2,1H3,(H,25,28)
• InChIKey: LBIYIOHFNLSENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methyl-1H-indol-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(5-methyl-1H-indol-3-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(5-methyl-1H-indol-3-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.865385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5411558
• LogD (pH = 7.4): 3.5884557
• Log P: 3.5890954
• 摩尔折射率: 110.156 cm^3
• 极化性: 44.49107 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.31
• LOG S: -3.43
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6