5-methyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 520456
• Molecular Formular: C13H14N6O3
• Molecular Mass: 302.28866
• Monoisotopic Mass: 302.11273834
• SMILES: n12c(nc(n2)Cc2nc(no2)C2COCC2)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H14N6O3/c1-7-4-11(20)19-13(14-7)15-9(17-19)5-10-16-12(18-22-10)8-2-3-21-6-8/h4,8,20H,2-3,5-6H2,1H3
• InChIKey: XFTOLQLYEJOKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-methyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 5-methyl-2-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.268875
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3654103
• LogD (pH = 7.4): 1.3126994
• Log P: 1.3661288
• Molar Refractivity: 87.4903 cm^3
• Polarizability: 27.794952 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.14
• LOG S: -2.6
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 3