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

• ChemBase ID: 847777
• Molecular Formular: C12H13N7O2
• Molecular Mass: 287.27732
• Monoisotopic Mass: 287.11307269
• SMILES: n12c(nc(cc1NCc1nc(no1)C(=O)NC)C)ccn2
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C12H13N7O2/c1-7-5-9(19-8(16-7)3-4-15-19)14-6-10-17-11(18-21-10)12(20)13-2/h3-5,14H,6H2,1-2H3,(H,13,20)
• InChIKey: HWHPXAKGDZHSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.635853
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.09868774
• LogD (pH = 7.4): -0.09864132
• Log P: -0.0986384
• Molar Refractivity: 86.0039 cm^3
• Polarizability: 26.676203 Å^3
• Polar Surface Area: 110.24 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: -0.18
• LOG S: -2.45
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 4