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

• ChemBase ID: 554859
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: n12c(ncn2)[nH]c(cc1=O)CC1CCOCC1
• Canonical SMILES: O=c1cc(CC2CCOCC2)[nH]c2n1ncn2
• InChI: InChI=1S/C11H14N4O2/c16-10-6-9(5-8-1-3-17-4-2-8)14-11-12-7-13-15(10)11/h6-8H,1-5H2,(H,12,13,14)
• InChIKey: YEBYRIOQILNLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.538713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64766866
• LogD (pH = 7.4): 0.6473727
• Log P: 0.6476724
• Molar Refractivity: 65.263 cm^3
• Polarizability: 23.07766 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: -1.34
• LOG S: 0.23
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2