N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 709642
• Molecular Formular: C18H16FN5O
• Molecular Mass: 337.3509432
• Monoisotopic Mass: 337.13388838
• SMILES: n12c(nc(cc1NCc1c(onc1C)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2c(C)noc2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H16FN5O/c1-11-15(12(2)25-23-11)10-20-18-9-16(13-3-5-14(19)6-4-13)22-17-7-8-21-24(17)18/h3-9,20H,10H2,1-2H3
• InChIKey: VJXGCVXHKRTTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8106875
• LogD (pH = 7.4): 2.8107684
• Log P: 2.8107693
• Molar Refractivity: 103.9971 cm^3
• Polarizability: 35.06952 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.0
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 4