1-(2-methoxyphenyl)-4-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one

• ChemBase ID: 688864
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C17H18N6O3/c1-26-14-5-3-2-4-13(14)22-7-6-21(10-16(22)25)9-12-8-15(24)23-17(20-12)18-11-19-23/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19,20)
• InChIKey: PCKGGJYUQVAJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)piperazin-2-one
• Synonyms: 5-{[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.26
• LOG S: -2.86
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 97.2826 cm^3
• Polarizability: 35.377987 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.419612
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.28031167
• LogD (pH = 7.4): 0.32408226
• Log P: 0.32507023