2-(2-methylphenyl)-5-(oxan-4-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 612758
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n12c(nc(n1)c1c(C)cccc1)[nH]c(cc2=O)C1CCOCC1
• Canonical SMILES: Cc1ccccc1c1nn2c(n1)[nH]c(cc2=O)C1CCOCC1
• InChI: InChI=1S/C17H18N4O2/c1-11-4-2-3-5-13(11)16-19-17-18-14(10-15(22)21(17)20-16)12-6-8-23-9-7-12/h2-5,10,12H,6-9H2,1H3,(H,18,19,20)
• InChIKey: GZNLPDKGJODHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-5-(oxan-4-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-(2-methylphenyl)-5-(oxan-4-yl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-(2-methylphenyl)-5-(tetrahydro-2H-pyran-4-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.504999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.466743
• LogD (pH = 7.4): 3.466418
• Log P: 3.466747
• Molar Refractivity: 101.0373 cm^3
• Polarizability: 33.21192 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -1.83
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2