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

• ChemBase编号: 377684
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N(C(c1cnccc1)C)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C16H19N3O4S2/c1-10(11-4-3-6-17-8-11)19(2)25(22,23)16-14(15(20)21)12-5-7-18-9-13(12)24-16/h3-4,6,8,10,18H,5,7,9H2,1-2H3,(H,20,21)
• InChIKey: BLAZSXBXELIUPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8340223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2494322
• LogD (pH = 7.4): -1.2710879
• Log P: -1.2065874
• 摩尔折射率: 94.7474 cm^3
• 极化性: 37.184593 Å^3
• 极化表面积: 99.6 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: 2
• Log P: 0.48
• LOG S: -1.09
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4