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

• ChemBase ID: 682971
• Molecular Formular: C16H19N9OS
• Molecular Mass: 385.44676
• Monoisotopic Mass: 385.14332727
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(c3nccnc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C16H19N9OS/c1-2-18-12(11-17-1)23-3-5-24(6-4-23)15-16(25-7-9-27-10-8-25)20-14-13(19-15)21-26-22-14/h1-2,11H,3-10H2
• InChIKey: RGIVYYFGFBPOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-(pyrazin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC Traditional name: 4-{6-[4-(pyrazin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• Synonyms: 5-[4-(2-pyrazinyl)-1-piperazinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.201339
• LogD (pH = 7.4): 1.2014455
• Log P: 1.2014468
• Molar Refractivity: 108.3592 cm^3
• Polarizability: 37.525875 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.95
• LOG S: -3.05
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 3