8-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinoline

• ChemBase编号: 845267
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: c12C(c3c4ncccc4ccc3)NCCc2[nH]cn1
• Canonical SMILES: C1NC(c2c(C1)[nH]cn2)c1cccc2c1nccc2
• InChI: InChI=1S/C15H14N4/c1-3-10-4-2-7-16-13(10)11(5-1)14-15-12(6-8-17-14)18-9-19-15/h1-5,7,9,14,17H,6,8H2,(H,18,19)
• InChIKey: IUFXAUWEKZCJIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5328784
• LogD (pH = 7.4): 0.92434186
• Log P: 1.3198687
• 摩尔折射率: 73.3153 cm^3
• 极化性: 29.631857 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -0.56
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1