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

• ChemBase编号: 545160
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: C1(N(Cc2cn(c3c2cccc3)CC(=O)N)CCc2c1nc[nH]2)c1n(ccn1)C
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN1CCc2c(C1c1nccn1C)nc[nH]2
• InChI: InChI=1S/C21H23N7O/c1-26-9-7-23-21(26)20-19-16(24-13-25-19)6-8-27(20)10-14-11-28(12-18(22)29)17-5-3-2-4-15(14)17/h2-5,7,9,11,13,20H,6,8,10,12H2,1H3,(H2,22,29)(H,24,25)
• InChIKey: KAAORFMOBOKEQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9018955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3816657
• LogD (pH = 7.4): 0.69480705
• Log P: 0.7459648
• 摩尔折射率: 110.52 cm^3
• 极化性: 43.07367 Å^3
• 极化表面积: 97.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.87
• 极化表面积: 97.76 Å^2
• 可自由旋转的化学键: 5