6-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 603467
• Molecular Formular: C14H10N6O
• Molecular Mass: 278.2688
• Monoisotopic Mass: 278.09160897
• SMILES: n1c2n(nc1Cn1c(=O)c3c(cc1)nccc3)cccn2
• Canonical SMILES: O=c1n(ccc2c1cccn2)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C14H10N6O/c21-13-10-3-1-5-15-11(10)4-8-19(13)9-12-17-14-16-6-2-7-20(14)18-12/h1-8H,9H2
• InChIKey: FVMDAIMTUNVJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,6-naphthyridin-5-one
• Synonyms: 6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.3987 cm^3
• Polarizability: 27.708551 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3864803
• LogD (pH = 7.4): 1.3894283
• Log P: 1.389466

供应商提供(Chembridge)

• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 0.02
• LOG S: -2.56