6-ethoxy-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinolin-2-ol

• ChemBase编号: 422919
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(C2c3nc[nH]c3CCN2)c(nc2c(c1)cc(cc2)OCC)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(n2)O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H18N4O2/c1-2-23-11-3-4-13-10(7-11)8-12(17(22)21-13)15-16-14(5-6-18-15)19-9-20-16/h3-4,7-9,15,18H,2,5-6H2,1H3,(H,19,20)(H,21,22)
• InChIKey: BHCCFQLGKWIZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinolin-2-ol
• IUPAC传统名: 6-ethoxy-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinolin-2-ol
• 别名: 6-ethoxy-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.79032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20804581
• LogD (pH = 7.4): 1.3053005
• Log P: 1.8098977
• 摩尔折射率: 86.8215 cm^3
• 极化性: 34.54916 Å^3
• 极化表面积: 83.06 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: 5
• 质子供体: 3
• Log P: 1.72
• LOG S: -1.92
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 3