N5-(3-methoxypropyl)-N6-(prop-2-en-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 447303
• Molecular Formular: C11H16N6O2
• Molecular Mass: 264.28374
• Monoisotopic Mass: 264.13347378
• SMILES: c12c(nc(c(n1)NCC=C)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCC=C
• InChI: InChI=1S/C11H16N6O2/c1-3-5-12-8-9(13-6-4-7-18-2)15-11-10(14-8)16-19-17-11/h3H,1,4-7H2,2H3,(H,12,14,16)(H,13,15,17)
• InChIKey: SIBPTYRBPBMVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(3-methoxypropyl)-N6-(prop-2-en-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-(3-methoxypropyl)-N6-(prop-2-en-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-allyl-N'-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.236364
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.41662306
• LogD (pH = 7.4): 0.41663793
• Log P: 0.41663814
• Molar Refractivity: 77.0528 cm^3
• Polarizability: 25.579096 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.56
• LOG S: -2.63
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7