1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 718281
• Molecular Formular: C14H10N6O
• Molecular Mass: 278.2688
• Monoisotopic Mass: 278.09160897
• SMILES: n1c2n(nc1Cn1c(=O)cnc3c1cccc3)cccn2
• Canonical SMILES: O=c1cnc2c(n1Cc1nn3c(n1)nccc3)cccc2
• InChI: InChI=1S/C14H10N6O/c21-13-8-16-10-4-1-2-5-11(10)19(13)9-12-17-14-15-6-3-7-20(14)18-12/h1-8H,9H2
• InChIKey: WNUUPNLFTLYHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}quinoxalin-2-one
• Synonyms: 1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6107032
• LogD (pH = 7.4): 1.6107144
• Log P: 1.6107146
• Molar Refractivity: 89.251 cm^3
• Polarizability: 27.837683 Å^3
• Polar Surface Area: 75.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.28
• LOG S: -2.78
• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 2