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

• ChemBase编号: 642096
• 分子式: C13H20N2O4S2
• 平均质量: 332.4389
• 单一同位素质量: 332.08644913
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(C)(C)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC(C)(C)C
• InChI: InChI=1S/C13H20N2O4S2/c1-13(2,3)7-15-21(18,19)12-10(11(16)17)8-4-5-14-6-9(8)20-12/h14-15H,4-7H2,1-3H3,(H,16,17)
• InChIKey: GFZADGCPJCPJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7109879
• LogD (pH = 7.4): -0.81143117
• Log P: -0.7116915
• 摩尔折射率: 81.1185 cm^3
• 极化性: 32.1933 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: 1.12
• LOG S: -2.58
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4