N-[3-(pyridin-3-yloxy)propyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 592456
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c12nc(c(nc1non2)NCCCOc1cnccc1)N1CCCC1
• Canonical SMILES: C(COc1cccnc1)CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C16H19N7O2/c1-2-9-23(8-1)16-15(19-13-14(20-16)22-25-21-13)18-7-4-10-24-12-5-3-6-17-11-12/h3,5-6,11H,1-2,4,7-10H2,(H,18,19,21)
• InChIKey: HAGMKLSSHSSMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-3-yloxy)propyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[3-(pyridin-3-yloxy)propyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[3-(3-pyridinyloxy)propyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.24589
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.1299464
• LogD (pH = 7.4): 1.1988318
• Log P: 1.1998042
• Molar Refractivity: 97.0177 cm^3
• Polarizability: 33.754322 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.49
• LOG S: -3.92
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7