N-[2-(furan-2-yl)ethyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 575393
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: c12nc(c(nc1non2)NCCc1occc1)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1NCCc1ccco1
• InChI: InChI=1S/C14H16N6O2S/c1-2-10(21-7-1)3-4-15-13-14(20-5-8-23-9-6-20)17-12-11(16-13)18-22-19-12/h1-2,7H,3-6,8-9H2,(H,15,16,18)
• InChIKey: PEVDBWICFAAUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)ethyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[2-(furan-2-yl)ethyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[2-(2-furyl)ethyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.987583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5135081
• LogD (pH = 7.4): 1.5135081
• Log P: 1.5135081
• Molar Refractivity: 93.445 cm^3
• Polarizability: 32.013603 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.54
• LOG S: -3.86
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 5