5-methyl-3-(6-methylpyridin-3-yl)-1H-indole

• ChemBase编号: 500750
• 分子式: C15H14N2
• 平均质量: 222.28506
• 单一同位素质量: 222.11569846
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C15H14N2/c1-10-3-6-15-13(7-10)14(9-17-15)12-5-4-11(2)16-8-12/h3-9,17H,1-2H3
• InChIKey: XMWCPMBZHLKXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(6-methylpyridin-3-yl)-1H-indole
• IUPAC传统名: 5-methyl-3-(6-methylpyridin-3-yl)-1H-indole
• 别名: 5-methyl-3-(6-methylpyridin-3-yl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.002748
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9500937
• LogD (pH = 7.4): 3.1431744
• Log P: 3.1463523
• 摩尔折射率: 69.7565 cm^3
• 极化性: 29.328764 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.95
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 1