N-[(5-chlorothiophen-2-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 850217
• Molecular Formular: C13H13ClN6O2S
• Molecular Mass: 352.79932
• Monoisotopic Mass: 352.05092237
• SMILES: c12nc(c(nc1non2)NCc1sc(cc1)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc(s1)CNc1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C13H13ClN6O2S/c14-9-2-1-8(23-9)7-15-12-13(20-3-5-21-6-4-20)17-11-10(16-12)18-22-19-11/h1-2H,3-7H2,(H,15,16,18)
• InChIKey: SWAJEONEUIEXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.18577
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4965644
• LogD (pH = 7.4): 2.4965644
• Log P: 2.4965644
• Molar Refractivity: 90.7577 cm^3
• Polarizability: 31.719791 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.13
• LOG S: -4.25
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 4