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

• ChemBase编号: 645929
• 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)NCCc1ncccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCc1ccccn1
• InChI: InChI=1S/C15H17N3O4S2/c19-14(20)13-11-5-7-16-9-12(11)23-15(13)24(21,22)18-8-4-10-3-1-2-6-17-10/h1-3,6,16,18H,4-5,7-9H2,(H,19,20)
• InChIKey: XKDDIJZGVKSFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyridin-2-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(pyridin-2-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(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: 2.8310196
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5509652
• LogD (pH = 7.4): -1.6080831
• Log P: -1.5240505
• 摩尔折射率: 89.6091 cm^3
• 极化性: 35.360634 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