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

• ChemBase ID: 343298
• Molecular Formular: C11H11N7O2
• Molecular Mass: 273.25074
• Monoisotopic Mass: 273.09742263
• SMILES: n12c(nc(cc1NCc1nc(on1)C(=O)N)C)ccn2
• Canonical SMILES: Cc1cc(NCc2noc(n2)C(=O)N)n2c(n1)ccn2
• InChI: InChI=1S/C11H11N7O2/c1-6-4-9(18-8(15-6)2-3-14-18)13-5-7-16-11(10(12)19)20-17-7/h2-4,13H,5H2,1H3,(H2,12,19)
• InChIKey: IXEUNQIHLNZRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.33427528
• LogD (pH = 7.4): -0.33427683
• Log P: -0.33422527
• Molar Refractivity: 81.1072 cm^3
• Polarizability: 24.858646 Å^3
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.14299
• H Acceptors: 6
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.52
• LOG S: -2.06
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2