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

• ChemBase编号: 601697
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12C(N(Cc3nc4c(O)cccc4cc3)CCc1[nH]cn2)C(C)C
• Canonical SMILES: CC(C1N(CCc2c1nc[nH]2)Cc1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C19H22N4O/c1-12(2)19-18-15(20-11-21-18)8-9-23(19)10-14-7-6-13-4-3-5-16(24)17(13)22-14/h3-7,11-12,19,24H,8-10H2,1-2H3,(H,20,21)
• InChIKey: ASWHBVFAAZMFFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.316351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5996697
• LogD (pH = 7.4): 2.6304264
• Log P: 2.7251265
• 摩尔折射率: 93.8129 cm^3
• 极化性: 37.58897 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 2.14
• LOG S: -2.8
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3