4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 486932
• Molecular Formular: C13H10N6O2
• Molecular Mass: 282.2575
• Monoisotopic Mass: 282.08652359
• SMILES: n1c2n(nc1CN1c3c(OCC1=O)cccn3)cccn2
• Canonical SMILES: O=C1COc2c(N1Cc1nn3c(n1)nccc3)nccc2
• InChI: InChI=1S/C13H10N6O2/c20-11-8-21-9-3-1-4-14-12(9)18(11)7-10-16-13-15-5-2-6-19(13)17-10/h1-6H,7-8H2
• InChIKey: CTSCPFJZGVFDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6692743
• LogD (pH = 7.4): 0.66954106
• Log P: 0.66954446
• Molar Refractivity: 83.7678 cm^3
• Polarizability: 26.971888 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.77
• LOG S: -1.91
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2