2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 439792
• Molecular Formular: C14H13F3N6O
• Molecular Mass: 338.2878296
• Monoisotopic Mass: 338.11029373
• SMILES: c12c(nc(nc2NCc2nc(C(F)(F)F)cc(n2)C)C)oc(n1)C
• Canonical SMILES: Cc1nc(CNc2nc(C)nc3c2nc(o3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6O/c1-6-4-9(14(15,16)17)23-10(19-6)5-18-12-11-13(21-7(2)20-12)24-8(3)22-11/h4H,5H2,1-3H3,(H,18,20,21)
• InChIKey: CQUYXFZWPJMMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.5190232
• Log P: 2.5190234
• Molar Refractivity: 79.8932 cm^3
• Polarizability: 28.744888 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.981294
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.519016

供应商提供(Chembridge)

• Log P: 1.06
• LOG S: -3.6
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1