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

• ChemBase ID: 841083
• Molecular Formular: C12H16N6OS
• Molecular Mass: 292.36004
• Monoisotopic Mass: 292.11063016
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCSCC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C12H16N6OS/c1-2-4-17(3-1)11-12(18-5-7-20-8-6-18)14-10-9(13-11)15-19-16-10/h1-8H2
• InChIKey: OMHMHNZGWWRWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7098918
• LogD (pH = 7.4): 1.7098918
• Log P: 1.7098918
• Molar Refractivity: 83.3519 cm^3
• Polarizability: 28.559328 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -2.86
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 2