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

• ChemBase编号: 705766
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H19N3O4S2/c1-2-10-3-4-11(18-7-10)8-19-25(22,23)16-14(15(20)21)12-5-6-17-9-13(12)24-16/h3-4,7,17,19H,2,5-6,8-9H2,1H3,(H,20,21)
• InChIKey: YGEQFVYVVOAWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-ethylpyridin-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(5-ethylpyridin-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(5-ethylpyridin-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: 2.8315551
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8328799
• LogD (pH = 7.4): -0.8877711
• Log P: -0.8040336
• 摩尔折射率: 94.5519 cm^3
• 极化性: 37.11231 Å^3
• 极化表面积: 108.39 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: 0.64
• LOG S: -1.23
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 5