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

• ChemBase ID: 317655
• Molecular Formular: C22H24N8O
• Molecular Mass: 416.47896
• Monoisotopic Mass: 416.20730743
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C22H24N8O/c1-16-6-5-9-23-18(16)15-29-10-12-30(13-11-29)22-21(24-14-17-7-3-2-4-8-17)25-19-20(26-22)28-31-27-19/h2-9H,10-15H2,1H3,(H,24,25,27)
• InChIKey: ZJAPPNQOYGDSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.719425
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.9818357
• LogD (pH = 7.4): 2.9341316
• Log P: 2.9809566
• Molar Refractivity: 123.8534 cm^3
• Polarizability: 44.04399 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.03
• LOG S: -4.66
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 6