N-benzyl-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 859021
• Molecular Formular: C22H30N8O
• Molecular Mass: 422.5266
• Monoisotopic Mass: 422.25425762
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C22H30N8O/c1-2-28-12-14-29(15-13-28)18-8-10-30(11-9-18)22-21(23-16-17-6-4-3-5-7-17)24-19-20(25-22)27-31-26-19/h3-7,18H,2,8-16H2,1H3,(H,23,24,26)
• InChIKey: FPAWMWBIJVIDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-benzyl-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-benzyl-6-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.732298
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.76299334
• LogD (pH = 7.4): 0.94467545
• Log P: 2.2628765
• Molar Refractivity: 127.0784 cm^3
• Polarizability: 45.430992 Å^3
• Polar Surface Area: 86.45 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: 3.62
• LOG S: -3.53
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 5