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

• ChemBase编号: 585922
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: c1(S(=O)(=O)N(Cc2nc(cc(c2)C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Cc1cc(nc(c1)C)CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C17H21N3O4S2/c1-10-6-11(2)19-12(7-10)9-20(3)26(23,24)17-15(16(21)22)13-4-5-18-8-14(13)25-17/h6-7,18H,4-5,8-9H2,1-3H3,(H,21,22)
• InChIKey: VIKZSHDFMMODGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8382316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2158684
• LogD (pH = 7.4): -0.9682133
• Log P: -0.92618567
• 摩尔折射率: 99.4391 cm^3
• 极化性: 38.866722 Å^3
• 极化表面积: 99.6 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: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.68
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4