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

• ChemBase编号: 332796
• 分子式: C13H20N2O4S2
• 平均质量: 332.4389
• 单一同位素质量: 332.08644913
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C)C
• InChI: InChI=1S/C13H20N2O4S2/c1-8(2)7-15(3)21(18,19)13-11(12(16)17)9-4-5-14-6-10(9)20-13/h8,14H,4-7H2,1-3H3,(H,16,17)
• InChIKey: AIBBCGIFAQJKRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8390236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8652938
• LogD (pH = 7.4): -0.9537723
• Log P: -0.8661049
• 摩尔折射率: 81.6171 cm^3
• 极化性: 32.193275 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.15
• LOG S: -2.61
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4