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

• ChemBase编号: 716649
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c12C(c3cc4c(nc3)cc(cc4)O)NCCc2[nH]cn1
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H14N4O/c20-11-2-1-9-5-10(7-17-13(9)6-11)14-15-12(3-4-16-14)18-8-19-15/h1-2,5-8,14,16,20H,3-4H2,(H,18,19)
• InChIKey: ZXSVIKBHYRFZSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.781516
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.57915145
• LogD (pH = 7.4): 0.74235886
• Log P: 0.8673963
• 摩尔折射率: 75.2962 cm^3
• 极化性: 30.19812 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -0.14
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 1