5-(5-chloropyrimidin-2-yl)-8-methoxy-2-methylquinoline

• ChemBase ID: 435197
• Molecular Formular: C15H12ClN3O
• Molecular Mass: 285.72828
• Monoisotopic Mass: 285.0668897
• SMILES: c12c(nc(cc2)C)c(ccc1c1ncc(cn1)Cl)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ncc(cn1)Cl
• InChI: InChI=1S/C15H12ClN3O/c1-9-3-4-11-12(15-17-7-10(16)8-18-15)5-6-13(20-2)14(11)19-9/h3-8H,1-2H3
• InChIKey: PXYALSQLLYVSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloropyrimidin-2-yl)-8-methoxy-2-methylquinoline
• IUPAC Traditional name: 5-(5-chloropyrimidin-2-yl)-8-methoxy-2-methylquinoline
• Synonyms: 5-(5-chloropyrimidin-2-yl)-8-methoxy-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1193469
• LogD (pH = 7.4): 3.1210878
• Log P: 3.12111
• Molar Refractivity: 87.9142 cm^3
• Polarizability: 31.615856 Å^3
• Polar Surface Area: 47.9 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: 3.24
• LOG S: -4.05
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2