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

• ChemBase编号: 607110
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: c1(S(=O)(=O)NC(c2nc(ccc2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Cc1cccc(n1)C(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C16H19N3O4S2/c1-9-4-3-5-12(18-9)10(2)19-25(22,23)16-14(15(20)21)11-6-7-17-8-13(11)24-16/h3-5,10,17,19H,6-8H2,1-2H3,(H,20,21)
• InChIKey: QFSMAYUDAOQIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(6-methylpyridin-2-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[1-(6-methylpyridin-2-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[1-(6-methylpyridin-2-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: 2.8339763
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1127393
• LogD (pH = 7.4): -1.1468138
• Log P: -1.0698301
• 摩尔折射率: 93.9951 cm^3
• 极化性: 37.112984 Å^3
• 极化表面积: 108.39 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: 6
• 质子供体: 3
• Log P: 0.46
• LOG S: -1.07
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 4