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

• ChemBase ID: 621951
• Molecular Formular: C14H13F3N6O
• Molecular Mass: 338.2878296
• Monoisotopic Mass: 338.11029373
• SMILES: c12c(c(nc(n1)C)NCc1nc(C(F)(F)F)cc(n1)C)c(no2)C
• Canonical SMILES: Cc1nc(CNc2nc(C)nc3c2c(C)no3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6O/c1-6-4-9(14(15,16)17)22-10(19-6)5-18-12-11-7(2)23-24-13(11)21-8(3)20-12/h4H,5H2,1-3H3,(H,18,20,21)
• InChIKey: UAUOOZGGDWIFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717643
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5875516
• LogD (pH = 7.4): 2.5876994
• Log P: 2.5877013
• Molar Refractivity: 81.1486 cm^3
• Polarizability: 28.74697 Å^3
• Polar Surface Area: 89.62 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: 1.33
• LOG S: -3.6
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4