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

• ChemBase ID: 370431
• Molecular Formular: C16H12FN5OS
• Molecular Mass: 341.3627832
• Monoisotopic Mass: 341.07465925
• SMILES: n1c(csc1CNc1c2c(onc2C)ncn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H12FN5OS/c1-9-14-15(19-8-20-16(14)23-22-9)18-6-13-21-12(7-24-13)10-2-4-11(17)5-3-10/h2-5,7-8H,6H2,1H3,(H,18,19,20)
• InChIKey: PZGGCIOJJQQEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6269844
• LogD (pH = 7.4): 2.6313803
• Log P: 2.6314366
• Molar Refractivity: 89.672 cm^3
• Polarizability: 34.126102 Å^3
• Polar Surface Area: 76.73 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: 2.68
• LOG S: -4.44
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4