3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 825402
• Molecular Formular: C13H15N7O2
• Molecular Mass: 301.3039
• Monoisotopic Mass: 301.12872276
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(on1)C(=O)N)C
• Canonical SMILES: Cc1cc(NCc2noc(n2)C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H15N7O2/c1-6-4-10(20-12(16-6)7(2)8(3)18-20)15-5-9-17-13(11(14)21)22-19-9/h4,15H,5H2,1-3H3,(H2,14,21)
• InChIKey: HNCIFLYHQRTXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.14299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36598375
• LogD (pH = 7.4): 0.36625445
• Log P: 0.3663095
• Molar Refractivity: 90.7399 cm^3
• Polarizability: 28.347113 Å^3
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.41
• LOG S: -1.75
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 4