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

• ChemBase编号: 438508
• 分子式: C14H18N4O4S2
• 平均质量: 370.44712
• 单一同位素质量: 370.07694708
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N4O4S2/c1-2-18-6-5-16-11(18)8-17-24(21,22)14-12(13(19)20)9-3-4-15-7-10(9)23-14/h5-6,15,17H,2-4,7-8H2,1H3,(H,19,20)
• InChIKey: ITGFLRSLFAVXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethyl-1H-imidazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1-ethylimidazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(1-ethyl-1H-imidazol-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: 2.8391812
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5493681
• LogD (pH = 7.4): -2.1294475
• Log P: -2.0926564
• 摩尔折射率: 89.5159 cm^3
• 极化性: 34.889683 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.31
• LOG S: -1.64
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5