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

• ChemBase ID: 522377
• Molecular Formular: C18H22ClN7O2
• Molecular Mass: 403.86598
• Monoisotopic Mass: 403.15235066
• SMILES: c12nc(c(nc1non2)NCCOC)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN7O2/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: COHNJIKAZMCNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-N-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-N-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-[4-(3-chlorobenzyl)-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): 1.1572165
• LogD (pH = 7.4): 2.347103
• Log P: 2.4363317
• Molar Refractivity: 112.727 cm^3
• Polarizability: 39.901962 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: 4.21
• LOG S: -3.61
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6