6-(azepan-1-yl)-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 576707
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c12nc(c(nc1non2)NCc1ncccc1)N1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)c1nc2nonc2nc1NCc1ccccn1
• InChI: InChI=1S/C16H19N7O/c1-2-6-10-23(9-5-1)16-15(18-11-12-7-3-4-8-17-12)19-13-14(20-16)22-24-21-13/h3-4,7-8H,1-2,5-6,9-11H2,(H,18,19,21)
• InChIKey: IHHBHASSZXMXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(azepan-1-yl)-N-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(1-azepanyl)-N-(2-pyridinylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.796606
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1884875
• LogD (pH = 7.4): 2.190847
• Log P: 2.1908772
• Molar Refractivity: 94.8925 cm^3
• Polarizability: 33.03556 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.33
• LOG S: -3.84
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4