6-(azepan-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 619270
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: c12nc(c(nc1non2)NCc1n(ccn1)C)N1CCCCCC1
• Canonical SMILES: Cn1ccnc1CNc1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C15H20N8O/c1-22-9-6-16-11(22)10-17-14-15(23-7-4-2-3-5-8-23)19-13-12(18-14)20-24-21-13/h6,9H,2-5,7-8,10H2,1H3,(H,17,18,20)
• InChIKey: HWKGTVIGQAUCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(1-azepanyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122996
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.95292765
• LogD (pH = 7.4): 1.4875027
• Log P: 1.5054502
• Molar Refractivity: 94.7501 cm^3
• Polarizability: 32.54905 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.67
• LOG S: -3.85
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 4