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

• ChemBase编号: 525764
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c12C(N(Cc3c4c(ncc3)cccc4)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H22N4S/c1-24-11-8-18-19-17(21-13-22-19)7-10-23(18)12-14-6-9-20-16-5-3-2-4-15(14)16/h2-6,9,13,18H,7-8,10-12H2,1H3,(H,21,22)
• InChIKey: OUDMYGHCJLCDGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1590889
• LogD (pH = 7.4): 2.55238
• Log P: 2.711153
• 摩尔折射率: 100.4473 cm^3
• 极化性: 40.06482 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5