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

• ChemBase编号: 564657
• 分子式: C15H17N3O4S2
• 平均质量: 367.44318
• 单一同位素质量: 367.06604804
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1cnccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCc1cccnc1
• InChI: InChI=1S/C15H17N3O4S2/c19-14(20)13-11-4-6-17-9-12(11)23-15(13)24(21,22)18-7-3-10-2-1-5-16-8-10/h1-2,5,8,17-18H,3-4,6-7,9H2,(H,19,20)
• InChIKey: PDDYGVWIPAQPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyridin-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(pyridin-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(2-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: 2.8359613
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6221786
• LogD (pH = 7.4): -1.6330229
• Log P: -1.5651873
• 摩尔折射率: 90.1869 cm^3
• 极化性: 35.36016 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: 0.06
• LOG S: -0.63
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 5