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

• ChemBase ID: 762260
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C15H16N6O/c1-2-6-11(7-3-1)10-16-14-15(21-8-4-5-9-21)18-13-12(17-14)19-22-20-13/h1-3,6-7H,4-5,8-10H2,(H,16,17,19)
• InChIKey: BBQINABEXFMHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-benzyl-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-benzyl-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.732882
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4379404
• LogD (pH = 7.4): 2.4379404
• Log P: 2.4379404
• Molar Refractivity: 88.3696 cm^3
• Polarizability: 30.23699 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.71
• LOG S: -4.22
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4