5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 609265
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCc2c(C1)nc[nH]2)OC
• InChI: InChI=1S/C16H21N3O2S/c1-20-14-7-16(22-3)15(21-2)6-11(14)8-19-5-4-12-13(9-19)18-10-17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: OFRHHCUQYIIUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[2,5-dimethoxy-4-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.04427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78194433
• LogD (pH = 7.4): 1.5789033
• Log P: 1.6461804
• 摩尔折射率: 90.6287 cm^3
• 极化性: 34.740284 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 1.52
• LOG S: -1.82
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5