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

• ChemBase编号: 383549
• 分子式: C14H16N4O4S2
• 平均质量: 368.43124
• 单一同位素质量: 368.06129701
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H16N4O4S2/c1-8-4-17-9(5-16-8)6-18-24(21,22)14-12(13(19)20)10-2-3-15-7-11(10)23-14/h4-5,15,18H,2-3,6-7H2,1H3,(H,19,20)
• InChIKey: VNEYGCLYZVCIPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.846431
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8313346
• LogD (pH = 7.4): -2.9324486
• Log P: -2.8320632
• 摩尔折射率: 87.3443 cm^3
• 极化性: 34.448864 Å^3
• 极化表面积: 121.28 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: 3
• Log P: -0.9
• LOG S: -1.12
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 4