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

• ChemBase编号: 539451
• 分子式: C16H25N3O4S2
• 平均质量: 387.5174
• 单一同位素质量: 387.1286483
• SMILES: c1(S(=O)(=O)N(CCN2CCCC2)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CCN1CCCC1
• InChI: InChI=1S/C16H25N3O4S2/c1-2-19(10-9-18-7-3-4-8-18)25(22,23)16-14(15(20)21)12-5-6-17-11-13(12)24-16/h17H,2-11H2,1H3,(H,20,21)
• InChIKey: LCPTZXNANBXZPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5857508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2235677
• LogD (pH = 7.4): -1.6879908
• Log P: -1.6476495
• 摩尔折射率: 98.1816 cm^3
• 极化性: 38.492027 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.19
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6