2-{[4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol

• ChemBase编号: 849915
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12C(N(Cc3nc4c(O)cccc4cc3)CCc1[nH]cn2)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C1N(CCc2c1nc[nH]2)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H20N4O2/c1-13-5-8-18(27-13)21-20-16(22-12-23-20)9-10-25(21)11-15-7-6-14-3-2-4-17(26)19(14)24-15/h2-8,12,21,26H,9-11H2,1H3,(H,22,23)
• InChIKey: CSKDPYFWOCYRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[4-(5-methylfuran-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol
• 别名: 2-{[4-(5-methyl-2-furyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.315584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6704361
• LogD (pH = 7.4): 2.416541
• Log P: 2.4651043
• 摩尔折射率: 102.2219 cm^3
• 极化性: 40.261734 Å^3
• 极化表面积: 78.18 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: 2
• Log P: 1.69
• LOG S: -2.69
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 3