2,5-dimethyl-N-(2-methylprop-2-en-1-yl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 669261
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: c12c(nc(nc2NCC(=C)C)C)oc(n1)C
• Canonical SMILES: CC(=C)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C11H14N4O/c1-6(2)5-12-10-9-11(14-7(3)13-10)16-8(4)15-9/h1,5H2,2-4H3,(H,12,13,14)
• InChIKey: HIJWBQPMDYQVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.669987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7476934
• LogD (pH = 7.4): 1.7477007
• Log P: 1.7477007
• Molar Refractivity: 62.3571 cm^3
• Polarizability: 23.176958 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.69
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3