2-{[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](propan-2-yl)amino}ethan-1-ol

• ChemBase ID: 753385
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1c2c(nc(c1N(C(C)C)CCO)NCc1ccccc1)non2
• Canonical SMILES: OCCN(c1nc2nonc2nc1NCc1ccccc1)C(C)C
• InChI: InChI=1S/C16H20N6O2/c1-11(2)22(8-9-23)16-15(17-10-12-6-4-3-5-7-12)18-13-14(19-16)21-24-20-13/h3-7,11,23H,8-10H2,1-2H3,(H,17,18,20)
• InChIKey: QTPGAUIUCQHPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](propan-2-yl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](isopropyl)amino}ethanol
• Synonyms: 2-[[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](isopropyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544779
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.115424
• LogD (pH = 7.4): 2.115424
• Log P: 2.115424
• Molar Refractivity: 96.2883 cm^3
• Polarizability: 33.440548 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.17
• LOG S: -2.93
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 6