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

• ChemBase编号: 763573
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12C(N(Cc3nc4c(O)cccc4cc3)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H22N4OS/c1-25-10-8-16-19-15(20-12-21-19)7-9-23(16)11-14-6-5-13-3-2-4-17(24)18(13)22-14/h2-6,12,16,24H,7-11H2,1H3,(H,20,21)
• InChIKey: GHFOZFRLXONHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)quinolin-8-ol
• IUPAC传统名: 2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)quinolin-8-ol
• 别名: 2-({4-[2-(methylthio)ethyl]-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: 9.316308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3827463
• LogD (pH = 7.4): 2.39695
• Log P: 2.4890597
• 摩尔折射率: 101.906 cm^3
• 极化性: 40.641163 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.68
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5