3-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyquinoline

• ChemBase编号: 609141
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cocc2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1C1N(CCc2c1nc[nH]2)Cc1cocc1
• InChI: InChI=1S/C21H20N4O2/c1-26-21-16(10-15-4-2-3-5-17(15)24-21)20-19-18(22-13-23-19)6-8-25(20)11-14-7-9-27-12-14/h2-5,7,9-10,12-13,20H,6,8,11H2,1H3,(H,22,23)
• InChIKey: UEPVTIKXIZNTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyquinoline
• IUPAC传统名: 3-[5-(furan-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyquinoline
• 别名: 3-[5-(3-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyquinoline

理论计算性质

JChem

• Acid pKa: 12.937082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1471438
• LogD (pH = 7.4): 2.9531167
• Log P: 3.0044215
• 摩尔折射率: 102.5127 cm^3
• 极化性: 40.407516 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.47
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4