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

• ChemBase ID: 367617
• Molecular Formular: C13H14N6O2S
• Molecular Mass: 318.35426
• Monoisotopic Mass: 318.08989472
• SMILES: c12nc(c(nc1non2)NCc1occc1)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1NCc1ccco1
• InChI: InChI=1S/C13H14N6O2S/c1-2-9(20-5-1)8-14-12-13(19-3-6-22-7-4-19)16-11-10(15-12)17-21-18-11/h1-2,5H,3-4,6-8H2,(H,14,15,17)
• InChIKey: GSHAOYIEQSHKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.548929
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4535483
• LogD (pH = 7.4): 1.4535483
• Log P: 1.4535483
• Molar Refractivity: 88.5796 cm^3
• Polarizability: 30.258024 Å^3
• Polar Surface Area: 93.11 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 3.89
• LOG S: -3.5
• Polar Surface Area: 93.11 Å^2