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

• ChemBase编号: 769429
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: c1(S(=O)(=O)N(CCc2ncccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C16H19N3O4S2/c1-19(9-6-11-4-2-3-7-18-11)25(22,23)16-14(15(20)21)12-5-8-17-10-13(12)24-16/h2-4,7,17H,5-6,8-10H2,1H3,(H,20,21)
• InChIKey: SDTXBOPYJDVSEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8305418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3272389
• LogD (pH = 7.4): -1.3724347
• Log P: -1.2999957
• 摩尔折射率: 94.5058 cm^3
• 极化性: 37.187405 Å^3
• 极化表面积: 99.6 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: 2
• Log P: 0.52
• LOG S: -1.12
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5