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

• ChemBase ID: 627664
• Molecular Formular: C18H22FN7O2
• Molecular Mass: 387.4113832
• Monoisotopic Mass: 387.1819012
• SMILES: c12nc(c(nc1non2)NCCOC)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN7O2/c1-27-10-5-20-17-18(22-16-15(21-17)23-28-24-16)26-8-6-25(7-9-26)12-13-3-2-4-14(19)11-13/h2-4,11H,5-10,12H2,1H3,(H,20,21,23)
• InChIKey: JTUJZQSEWLTPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.891457
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.57340866
• LogD (pH = 7.4): 1.8586781
• Log P: 1.9749889
• Molar Refractivity: 108.1386 cm^3
• Polarizability: 37.721825 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.64
• LOG S: -3.24
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6