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

• ChemBase编号: 596392
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(C2N(Cc3[nH]c(nc3C)CC)CCc3c2nc[nH]3)[nH]c2c(c1)cccc2
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1c1cc3c([nH]1)cccc3)nc[nH]2)C
• InChI: InChI=1S/C21H24N6/c1-3-19-24-13(2)18(26-19)11-27-9-8-16-20(23-12-22-16)21(27)17-10-14-6-4-5-7-15(14)25-17/h4-7,10,12,21,25H,3,8-9,11H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: UCBNKAKEMLXPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-indole
• IUPAC传统名: 2-{5-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-indole
• 别名: 5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(1H-indol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.909353
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.10722412
• LogD (pH = 7.4): 1.8855896
• Log P: 2.045
• 摩尔折射率: 106.7567 cm^3
• 极化性: 41.81896 Å^3
• 极化表面积: 76.39 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: 3
• 质子供体: 3
• Log P: 0.77
• LOG S: -1.48
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 4