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

• ChemBase ID: 354807
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c12c(noc2CCN(c2nc(ncc2C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H20N4O/c1-14-12-23-15(2)24-22(14)26-11-10-20-19(13-26)21(25-27-20)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: JMQOOZAEBJSHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC Traditional name: 2,5-dimethyl-4-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• Synonyms: 5-(2,5-dimethylpyrimidin-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): 4.157479
• LogD (pH = 7.4): 4.8035274
• Log P: 4.823565
• Molar Refractivity: 107.6965 cm^3
• Polarizability: 42.010017 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -4.72
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2