7-methyl-3-{5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinolin-2-ol

• ChemBase编号: 699346
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C2c3c([nH]cn3)CCN2CCCSC)c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: CSCCCN1CCc2c(C1c1cc3ccc(cc3nc1O)C)nc[nH]2
• InChI: InChI=1S/C20H24N4OS/c1-13-4-5-14-11-15(20(25)23-17(14)10-13)19-18-16(21-12-22-18)6-8-24(19)7-3-9-26-2/h4-5,10-12,19H,3,6-9H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: UXABIKHCJWOFIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinolin-2-ol
• IUPAC传统名: 7-methyl-3-{5-[3-(methylsulfanyl)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinolin-2-ol
• 别名: 7-methyl-3-{5-[3-(methylthio)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.606932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4176539
• LogD (pH = 7.4): 2.947298
• Log P: 3.5154667
• 摩尔折射率: 107.7829 cm^3
• 极化性: 42.399933 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: 2.34
• LOG S: -2.88
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5