6-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 573881
• Molecular Formular: C23H23N7O3
• Molecular Mass: 445.47382
• Monoisotopic Mass: 445.18623763
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: c1ccc(cc1)CNc1nc2nonc2nc1N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N7O3/c1-2-4-16(5-3-1)13-24-22-23(26-21-20(25-22)27-33-28-21)30-10-8-29(9-11-30)14-17-6-7-18-19(12-17)32-15-31-18/h1-7,12H,8-11,13-15H2,(H,24,25,27)
• InChIKey: QKTPKRWSFKXVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-benzyl[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.719425
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.8344138
• LogD (pH = 7.4): 3.1128652
• Log P: 3.226969
• Molar Refractivity: 127.2582 cm^3
• Polarizability: 45.66739 Å^3
• Polar Surface Area: 101.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.65
• LOG S: -4.04
• Polar Surface Area: 101.67 Å^2
• Rotatable Bonds: 6