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

• ChemBase ID: 839832
• Molecular Formular: C19H24FN7O2
• Molecular Mass: 401.4379632
• Monoisotopic Mass: 401.19755126
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H24FN7O2/c1-28-11-3-6-21-18-19(23-17-16(22-18)24-29-25-17)27-9-7-26(8-10-27)13-14-4-2-5-15(20)12-14/h2,4-5,12H,3,6-11,13H2,1H3,(H,21,22,24)
• InChIKey: LWFNCHNTPJLIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.231503
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.6330192
• LogD (pH = 7.4): 1.9185517
• Log P: 2.0349486
• Molar Refractivity: 113.004 cm^3
• Polarizability: 39.549274 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: 3.99
• LOG S: -3.62
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7