N5-(3-methoxypropyl)-N6-[2-(methylsulfanyl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 317030
• Molecular Formular: C11H18N6O2S
• Molecular Mass: 298.36462
• Monoisotopic Mass: 298.12119485
• SMILES: c12c(nc(c(n1)NCCSC)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCCSC
• InChI: InChI=1S/C11H18N6O2S/c1-18-6-3-4-12-8-9(13-5-7-20-2)15-11-10(14-8)16-19-17-11/h3-7H2,1-2H3,(H,12,14,16)(H,13,15,17)
• InChIKey: UVOKWTBHBUVERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(3-methoxypropyl)-N6-[2-(methylsulfanyl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-(3-methoxypropyl)-N6-[2-(methylsulfanyl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-(3-methoxypropyl)-N'-[2-(methylthio)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.783009
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.47774237
• LogD (pH = 7.4): 0.47775725
• Log P: 0.47775742
• Molar Refractivity: 85.016 cm^3
• Polarizability: 28.893114 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.41
• LOG S: -3.25
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7