4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase ID: 599228
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: n12c(nc(cc1NCc1ccc(S(=O)(=O)N)cc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H17N5O2S/c1-10-7-14(20-15(18-10)8-11(2)19-20)17-9-12-3-5-13(6-4-12)23(16,21)22/h3-8,17H,9H2,1-2H3,(H2,16,21,22)
• InChIKey: GWPKGKQKHDNXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzenesulfonamide
• Synonyms: 4-{[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8078932
• LogD (pH = 7.4): 0.80769557
• Log P: 0.808286
• Molar Refractivity: 99.1742 cm^3
• Polarizability: 33.78122 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.67
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 4