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

• ChemBase编号: 765303
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C1c2nc[nH]c2CCN1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H18N4O/c1-9-11-7-10(21-2)3-4-12(11)20-14(9)16-15-13(5-6-17-16)18-8-19-15/h3-4,7-8,16-17,20H,5-6H2,1-2H3,(H,18,19)
• InChIKey: GIBSRXTYFREMHM-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-4-yl}-5-methoxy-3-methyl-1H-indole
• IUPAC传统名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methoxy-3-methyl-1H-indole
• 别名: 4-(5-methoxy-3-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: 12.927887
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.025289543
• LogD (pH = 7.4): 1.2988753
• Log P: 1.5367273
• 摩尔折射率: 81.8624 cm^3
• 极化性: 32.46939 Å^3
• 极化表面积: 65.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.21
• LOG S: -1.29
• 极化表面积: 65.73 Å^2
• 可自由旋转的化学键: 2