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

• ChemBase ID: 555028
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c12nc(oc1ncnc2NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C18H19FN4O2/c1-12-23-15-16(21-11-22-17(15)25-12)20-10-18(5-7-24-8-6-18)13-3-2-4-14(19)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,20,21,22)
• InChIKey: BCXRGBVVIZQQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.054266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0301416
• LogD (pH = 7.4): 2.0304077
• Log P: 2.030411
• Molar Refractivity: 92.291 cm^3
• Polarizability: 34.512054 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -4.89
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4