3,7-dimethyl-2-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-indole

• ChemBase编号: 748274
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(C2N(Cc3n(ccn3)C)CCc3c2nc[nH]3)[nH]c2c(c1C)cccc2C
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1c1[nH]c3c(c1C)cccc3C)nc[nH]2
• InChI: InChI=1S/C21H24N6/c1-13-5-4-6-15-14(2)19(25-18(13)15)21-20-16(23-12-24-20)7-9-27(21)11-17-22-8-10-26(17)3/h4-6,8,10,12,21,25H,7,9,11H2,1-3H3,(H,23,24)
• InChIKey: QEHNLZJBMCLDHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.922821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1972728
• LogD (pH = 7.4): 2.4339938
• Log P: 2.4937136
• 摩尔折射率: 107.5262 cm^3
• 极化性: 41.73588 Å^3
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.45
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 3