5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 820441
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1CN1Cc2[nH]cnc2CC1C(=O)O)OC
• InChI: InChI=1S/C17H21N3O4S/c1-23-14-6-16(25-3)15(24-2)4-10(14)7-20-8-12-11(18-9-19-12)5-13(20)17(21)22/h4,6,9,13H,5,7-8H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: LBPMSOZOUIDQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[2,5-dimethoxy-4-(methylthio)benzyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8647455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44632813
• LogD (pH = 7.4): -0.96702766
• Log P: -0.34068763
• 摩尔折射率: 96.2926 cm^3
• 极化性: 37.20821 Å^3
• 极化表面积: 87.68 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: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -4.83
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6