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

• ChemBase ID: 657011
• Molecular Formular: C15H15N5O4S2
• Molecular Mass: 393.4407
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8477879
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9291091
• LogD (pH = 7.4): -2.0300481
• Log P: -1.9298471
• Molar Refractivity: 105.3044 cm^3
• Polarizability: 36.549812 Å^3
• Polar Surface Area: 125.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.77
• LOG S: -1.41
• Polar Surface Area: 125.69 Å^2
• Rotatable Bonds: 4