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

• ChemBase编号: 859591
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12C(N(Cc3oc(c(c3)C)C)CCc1[nH]cn2)c1c2ncccc2ccc1
• Canonical SMILES: Cc1oc(cc1C)CN1CCc2c(C1c1cccc3c1nccc3)nc[nH]2
• InChI: InChI=1S/C22H22N4O/c1-14-11-17(27-15(14)2)12-26-10-8-19-21(25-13-24-19)22(26)18-7-3-5-16-6-4-9-23-20(16)18/h3-7,9,11,13,22H,8,10,12H2,1-2H3,(H,24,25)
• InChIKey: WUAWXBHQKPUJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7642002
• LogD (pH = 7.4): 3.050462
• Log P: 3.2006192
• 摩尔折射率: 105.8044 cm^3
• 极化性: 41.439007 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3