N-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 386535
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c12c(nc(nc1N(Cc1nc(on1)CC(C)C)CC)C)oc(n2)C
• Canonical SMILES: CCN(c1nc(C)nc2c1nc(o2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22N6O2/c1-6-22(8-12-20-13(24-21-12)7-9(2)3)15-14-16(18-10(4)17-15)23-11(5)19-14/h9H,6-8H2,1-5H3
• InChIKey: DTBHZPGGFSSCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-ethyl-2,5-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3844864
• LogD (pH = 7.4): 3.384491
• Log P: 3.384491
• Molar Refractivity: 90.8524 cm^3
• Polarizability: 33.612865 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.48
• LOG S: -3.72
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 6