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

• ChemBase编号: 752674
• 分子式: C13H16N4O4S2
• 平均质量: 356.42054
• 单一同位素质量: 356.06129701
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1nc[nH]c1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O4S2/c18-12(19)11-9-2-3-14-6-10(9)22-13(11)23(20,21)17-4-1-8-5-15-7-16-8/h5,7,14,17H,1-4,6H2,(H,15,16)(H,18,19)
• InChIKey: RYHGLNNGSVWBSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394222
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0907922
• LogD (pH = 7.4): -2.3752186
• Log P: -2.3834817
• 摩尔折射率: 84.7208 cm^3
• 极化性: 33.14536 Å^3
• 极化表面积: 124.18 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: 4
• Log P: -0.82
• LOG S: -1.1
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 5