2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-methyl-1H-indole

• ChemBase编号: 449663
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c1(c2n(c3c(c2)cccc3)C)nc2c([nH]1)CCNC2
• Canonical SMILES: Cn1c(cc2c1cccc2)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C15H16N4/c1-19-13-5-3-2-4-10(13)8-14(19)15-17-11-6-7-16-9-12(11)18-15/h2-5,8,16H,6-7,9H2,1H3,(H,17,18)
• InChIKey: YLJBRYZJVPPXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-methyl-1H-indole
• IUPAC传统名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-methylindole
• 别名: 2-(1-methyl-1H-indol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.918978
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0662287
• LogD (pH = 7.4): 0.6626527
• Log P: 1.4929941
• 摩尔折射率: 85.9984 cm^3
• 极化性: 30.68027 Å^3
• 极化表面积: 45.64 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: 2
• 质子供体: 2
• Log P: 1.02
• LOG S: -0.9
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 1