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

• ChemBase编号: 601830
• 分子式: C14H16N4O4S2
• 平均质量: 368.43124
• 单一同位素质量: 368.06129701
• SMILES: c1(S(=O)(=O)N(Cc2nccnc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C14H16N4O4S2/c1-18(8-9-6-16-4-5-17-9)24(21,22)14-12(13(19)20)10-2-3-15-7-11(10)23-14/h4-6,15H,2-3,7-8H2,1H3,(H,19,20)
• InChIKey: LAWQYMZBRUDUJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8403563
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7389972
• LogD (pH = 7.4): -2.8276536
• Log P: -2.7398121
• 摩尔折射率: 87.6495 cm^3
• 极化性: 34.51987 Å^3
• 极化表面积: 112.49 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: 7
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.14
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4