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

• ChemBase ID: 374154
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ncc(cn1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H22N4O/c1-2-22-24-12-16(13-25-22)14-27-11-10-21-20(15-27)23(26-28-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,12-13H,2,10-11,14-15H2,1H3
• InChIKey: JBCPOZZLJHDTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• Synonyms: 5-[(2-ethylpyrimidin-5-yl)methyl]-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): 2.4015398
• LogD (pH = 7.4): 3.8749785
• Log P: 4.0759296
• Molar Refractivity: 111.0828 cm^3
• Polarizability: 44.34118 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -2.99
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4