N6-benzyl-N5-methyl-N5-[2-(morpholin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 720774
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C18H23N7O2/c1-24(7-8-25-9-11-26-12-10-25)18-17(19-13-14-5-3-2-4-6-14)20-15-16(21-18)23-27-22-15/h2-6H,7-13H2,1H3,(H,19,20,22)
• InChIKey: MYFSPFPAXQZWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-benzyl-N5-methyl-N5-[2-(morpholin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-benzyl-N5-methyl-N5-[2-(morpholin-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-benzyl-N-methyl-N-[2-(4-morpholinyl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.744635
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8450111
• LogD (pH = 7.4): 1.786977
• Log P: 1.832287
• Molar Refractivity: 107.9222 cm^3
• Polarizability: 37.989826 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.31
• LOG S: -2.42
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7