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

• ChemBase编号: 752118
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-28-21-9-5-8-16-10-11-18(24-22(16)21)14-27-13-12-19-20(15-27)26-23(25-19)17-6-3-2-4-7-17/h2-11H,12-15H2,1H3,(H,25,26)
• InChIKey: XUDXWNHRBVNMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1104221
• LogD (pH = 7.4): 3.353947
• Log P: 3.4395313
• 摩尔折射率: 119.9073 cm^3
• 极化性: 44.297455 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.27
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4