(3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase ID: 353922
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1c2c(nc(c1N1[C@H](C(=O)N(CC1)CC)C)NCc1ccccc1)non2
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-3-24-9-10-25(12(2)18(24)26)17-16(19-11-13-7-5-4-6-8-13)20-14-15(21-17)23-27-22-14/h4-8,12H,3,9-11H2,1-2H3,(H,19,20,22)/t12-/m0/s1
• InChIKey: GFGDVTQIQSJWIH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC Traditional name: (3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one
• Synonyms: (3S)-4-[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.659765
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.904583
• LogD (pH = 7.4): 1.904583
• Log P: 1.904583
• Molar Refractivity: 105.8023 cm^3
• Polarizability: 37.00078 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.4
• LOG S: -3.47
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4