6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 695434
• Molecular Formular: C20H26FN7O2
• Molecular Mass: 415.4645432
• Monoisotopic Mass: 415.21320133
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN7O2/c1-29-13-2-8-22-19-20(24-18-17(23-19)25-30-26-18)28-10-3-9-27(11-12-28)14-15-4-6-16(21)7-5-15/h4-7H,2-3,8-14H2,1H3,(H,22,23,25)
• InChIKey: QKWZIGLIJBRILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-N-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.239023
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.2912935
• LogD (pH = 7.4): 1.4614639
• Log P: 2.0949085
• Molar Refractivity: 117.8694 cm^3
• Polarizability: 41.37815 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.55
• LOG S: -3.65
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7