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

• ChemBase ID: 337515
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1c2c(nc(c1N1C[C@@H](O[C@@H](C1)C)C)NCc1ccccc1)non2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H20N6O2/c1-11-9-23(10-12(2)24-11)17-16(18-8-13-6-4-3-5-7-13)19-14-15(20-17)22-25-21-14/h3-7,11-12H,8-10H2,1-2H3,(H,18,19,21)/t11-,12+
• InChIKey: GEQRCJTVTIIFIU-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-benzyl-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-benzyl-6-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.705727
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6467924
• LogD (pH = 7.4): 2.6467924
• Log P: 2.6467924
• Molar Refractivity: 98.7407 cm^3
• Polarizability: 34.626698 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.77
• LOG S: -4.76
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 4