5-[3-(dimethylsulfamoyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 594393
• 分子式: C12H20N4O4S
• 平均质量: 316.3766
• 单一同位素质量: 316.12052614
• SMILES: S(=O)(=O)(N(C)C)CCCN1C(Cc2c(nc[nH]2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H20N4O4S/c1-15(2)21(19,20)5-3-4-16-7-10-9(13-8-14-10)6-11(16)12(17)18/h8,11H,3-7H2,1-2H3,(H,13,14)(H,17,18)
• InChIKey: DUHHMRYSRMZMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(dimethylsulfamoyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(dimethylsulfamoyl)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{3-[(dimethylamino)sulfonyl]propyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0565419
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9708786
• LogD (pH = 7.4): -4.360183
• Log P: -3.9263039
• 摩尔折射率: 77.0412 cm^3
• 极化性: 30.466612 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: -0.72
• LOG S: -4.27
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5