2-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 727415
• 分子式: C14H16N4O4S2
• 平均质量: 368.43124
• 单一同位素质量: 368.06129701
• SMILES: c1(S(=O)(=O)NC(c2ncncc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(c1ccncn1)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H16N4O4S2/c1-8(10-3-5-16-7-17-10)18-24(21,22)14-12(13(19)20)9-2-4-15-6-11(9)23-14/h3,5,7-8,15,18H,2,4,6H2,1H3,(H,19,20)
• InChIKey: GAVUVSAIJOEAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1-pyrimidin-4-ylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8496711
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8821123
• LogD (pH = 7.4): -1.9835895
• Log P: -1.8828526
• 摩尔折射率: 88.2248 cm^3
• 极化性: 34.522896 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: -1.06
• LOG S: -0.98
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 4