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

• ChemBase编号: 667708
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCc2c(C1C(=O)O)nc[nH]2)OC
• InChI: InChI=1S/C17H21N3O4S/c1-23-12-7-14(25-3)13(24-2)6-10(12)8-20-5-4-11-15(19-9-18-11)16(20)17(21)22/h6-7,9,16H,4-5,8H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: CDMNIGRNCQCKCU-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-4-carboxylic acid
• IUPAC传统名: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[2,5-dimethoxy-4-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.56682634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08613054
• LogD (pH = 7.4): -0.525242
• Log P: 0.10158283
• 摩尔折射率: 96.6088 cm^3
• 极化性: 37.132557 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: 0.75
• LOG S: -4.56
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6