3-{[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol

• ChemBase ID: 320205
• Molecular Formular: C12H18N6O2
• Molecular Mass: 278.31032
• Monoisotopic Mass: 278.14912385
• SMILES: c12nc(c(nc1non2)NCCCO)N1CCCCC1
• Canonical SMILES: OCCCNc1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C12H18N6O2/c19-8-4-5-13-11-12(18-6-2-1-3-7-18)15-10-9(14-11)16-20-17-10/h19H,1-8H2,(H,13,14,16)
• InChIKey: NMVGPDIXDRUUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol
• Synonyms: 3-{[6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.930962
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.52789366
• LogD (pH = 7.4): 0.52789366
• Log P: 0.52789366
• Molar Refractivity: 79.5157 cm^3
• Polarizability: 26.876968 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.42
• LOG S: -3.09
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5