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

• ChemBase ID: 498807
• Molecular Formular: C12H20N6O2S
• Molecular Mass: 312.3912
• Monoisotopic Mass: 312.13684491
• SMILES: c12c(nc(c(n1)NCCCSC)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCCCSC
• InChI: InChI=1S/C12H20N6O2S/c1-19-7-3-5-13-9-10(14-6-4-8-21-2)16-12-11(15-9)17-20-18-12/h3-8H2,1-2H3,(H,13,15,17)(H,14,16,18)
• InChIKey: MAUVQZZDQSTZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.114552
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6936109
• LogD (pH = 7.4): 0.69362444
• Log P: 0.6936246
• Molar Refractivity: 89.7274 cm^3
• Polarizability: 30.718496 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.83
• LOG S: -3.6
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 8