4-ethyl-6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase ID: 487635
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ncnc(c1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N4O/c1-2-16-12-21(24-14-23-16)26-11-10-20-19(13-26)22(25-27-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,12,14H,2,10-11,13H2,1H3
• InChIKey: FLLDFSJTGUGAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC Traditional name: 4-ethyl-6-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• Synonyms: 5-(6-ethylpyrimidin-4-yl)-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9891176
• LogD (pH = 7.4): 4.4173026
• Log P: 4.426902
• Molar Refractivity: 107.2493 cm^3
• Polarizability: 42.087578 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.67
• LOG S: -4.93
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3