2-[(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 454632
• 分子式: C12H18N2O4S2
• 平均质量: 318.41232
• 单一同位素质量: 318.07079907
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(C)C
• Canonical SMILES: CC(CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C12H18N2O4S2/c1-7(2)5-14-20(17,18)12-10(11(15)16)8-3-4-13-6-9(8)19-12/h7,13-14H,3-6H2,1-2H3,(H,15,16)
• InChIKey: GNYYAAAHZWATDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(isobutylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.839506
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0889889
• LogD (pH = 7.4): -1.1894013
• Log P: -1.0896927
• 摩尔折射率: 76.7204 cm^3
• 极化性: 30.36963 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.18
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4