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

• ChemBase ID: 860967
• Molecular Formular: C12H18N6O2
• Molecular Mass: 278.31032
• Monoisotopic Mass: 278.14912385
• SMILES: c12c(nc(c(n1)NC1CCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NC1CCC1
• InChI: InChI=1S/C12H18N6O2/c1-19-7-3-6-13-9-10(14-8-4-2-5-8)16-12-11(15-9)17-20-18-12/h8H,2-7H2,1H3,(H,13,15,17)(H,14,16,18)
• InChIKey: QXEWMKYSSZNDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.5955064
• LogD (pH = 7.4): 0.59552133
• Log P: 0.5955215
• Molar Refractivity: 79.7023 cm^3
• Polarizability: 26.945492 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.593895
• H Acceptors: 7
• H Donor: 2

供应商提供(Chembridge)

• Log P: 3.7
• LOG S: -3.06
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2