1-methyl-N-[2-(pyridin-4-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 531594
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1ccncc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1ccncc1
• InChI: InChI=1S/C17H17N3O/c1-20-11-7-14-2-3-15(12-16(14)20)17(21)19-10-6-13-4-8-18-9-5-13/h2-5,7-9,11-12H,6,10H2,1H3,(H,19,21)
• InChIKey: RGKOKKPRKHMOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(pyridin-4-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(pyridin-4-yl)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(4-pyridinyl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.983964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.049167
• LogD (pH = 7.4): 2.1637259
• Log P: 2.165462
• 摩尔折射率: 83.227 cm^3
• 极化性: 32.529884 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.39
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4