2-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 657011
• 分子式: C15H15N5O4S2
• 平均质量: 393.4407
• 单一同位素质量: 393.05654599
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H15N5O4S2/c21-14(22)12-10-2-4-16-8-11(10)25-15(12)26(23,24)19-7-9-6-18-20-5-1-3-17-13(9)20/h1,3,5-6,16,19H,2,4,7-8H2,(H,21,22)
• InChIKey: LZUIPVIUUCAGCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8477879
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9291091
• LogD (pH = 7.4): -2.0300481
• Log P: -1.9298471
• 摩尔折射率: 105.3044 cm^3
• 极化性: 36.549812 Å^3
• 极化表面积: 125.69 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: 7
• 质子供体: 3
• Log P: -0.77
• LOG S: -1.41
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 4