4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine

• ChemBase ID: 659408
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCN(Cc3cnccc3)CC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N8O2/c1-2-14(12-19-3-1)13-24-4-6-25(7-5-24)17-18(26-8-10-27-11-9-26)21-16-15(20-17)22-28-23-16/h1-3,12H,4-11,13H2
• InChIKey: AVAOQZNYFVMUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC Traditional name: 4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• Synonyms: 5-(4-morpholinyl)-6-[4-(3-pyridinylmethyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): -0.38132942
• LogD (pH = 7.4): 0.947025
• Log P: 1.0783553
• Molar Refractivity: 108.0311 cm^3
• Polarizability: 38.239536 Å^3
• Polar Surface Area: 96.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.85
• LOG S: -0.34
• Polar Surface Area: 96.54 Å^2
• Rotatable Bonds: 4