4-({[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one

• ChemBase ID: 324719
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n1c2c(nc(c1N1CCCCCC1)N(CC1CN(C(=O)C1)CC)C)non2
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc2nonc2nc1N1CCCCCC1)C
• InChI: InChI=1S/C18H27N7O2/c1-3-24-12-13(10-14(24)26)11-23(2)17-18(25-8-6-4-5-7-9-25)20-16-15(19-17)21-27-22-16/h13H,3-12H2,1-2H3
• InChIKey: WJSTZOOEOQCWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• IUPAC Traditional name: 4-({[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• Synonyms: 4-{[[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](methyl)amino]methyl}-1-ethyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.727173
• LogD (pH = 7.4): 1.7271731
• Log P: 1.7271731
• Molar Refractivity: 107.1372 cm^3
• Polarizability: 37.74882 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -1.68
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4