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

• ChemBase ID: 787274
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c12nc(c(nc1non2)NCCc1cnccc1)N1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)c1nc2nonc2nc1NCCc1cccnc1
• InChI: InChI=1S/C17H21N7O/c1-2-4-11-24(10-3-1)17-16(20-14-15(21-17)23-25-22-14)19-9-7-13-6-5-8-18-12-13/h5-6,8,12H,1-4,7,9-11H2,(H,19,20,22)
• InChIKey: RZZNYBGBPVCLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.117273
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.14012
• LogD (pH = 7.4): 2.3932076
• Log P: 2.3980665
• Molar Refractivity: 100.1697 cm^3
• Polarizability: 34.79668 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.98
• LOG S: -4.23
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5