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

• ChemBase编号: 363563
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c12C(c3c(O)cccc3OC)N(CCc1[nH]cn2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1c1c(O)cccc1OC)nc[nH]2
• InChI: InChI=1S/C17H23N3O2S/c1-22-14-6-3-5-13(21)15(14)17-16-12(18-11-19-16)7-9-20(17)8-4-10-23-2/h3,5-6,11,17,21H,4,7-10H2,1-2H3,(H,18,19)
• InChIKey: YYVCJFXATWLWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.693447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25069964
• LogD (pH = 7.4): 1.6573787
• Log P: 1.8328024
• 摩尔折射率: 94.9701 cm^3
• 极化性: 36.520123 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.29
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6