4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]morpholine

• ChemBase ID: 822738
• Molecular Formular: C12H16N6O2S
• Molecular Mass: 308.35944
• Monoisotopic Mass: 308.10554478
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCOCC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C12H16N6O2S/c1-5-19-6-2-17(1)11-12(18-3-7-21-8-4-18)14-10-9(13-11)15-20-16-10/h1-8H2
• InChIKey: SRWRIKCNRSERFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]morpholine
• IUPAC Traditional name: 4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]morpholine
• Synonyms: 5-(4-morpholinyl)-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0855938
• LogD (pH = 7.4): 1.0855938
• Log P: 1.0855938
• Molar Refractivity: 84.8854 cm^3
• Polarizability: 29.302382 Å^3
• Polar Surface Area: 80.41 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: 2.98
• LOG S: -1.3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 2