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

• ChemBase ID: 329496
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c12c(nc(nc2NCc2nc(on2)Cc2ccccc2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCc2noc(n2)Cc2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C17H16N6O2/c1-10-19-16(15-17(20-10)24-11(2)21-15)18-9-13-22-14(25-23-13)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19,20)
• InChIKey: HYENDLADOHSGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.89884
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.817886
• LogD (pH = 7.4): 2.8178928
• Log P: 2.8178928
• Molar Refractivity: 92.8144 cm^3
• Polarizability: 33.982395 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.23
• LOG S: -4.04
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5