5-(6-methoxypyrimidin-4-yl)quinoline

• ChemBase ID: 518436
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c1(c2c3c(nccc3)ccc2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)c1cccc2c1cccn2
• InChI: InChI=1S/C14H11N3O/c1-18-14-8-13(16-9-17-14)11-4-2-6-12-10(11)5-3-7-15-12/h2-9H,1H3
• InChIKey: VCINNZCUEIQFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-methoxypyrimidin-4-yl)quinoline
• IUPAC Traditional name: 5-(6-methoxypyrimidin-4-yl)quinoline
• Synonyms: 5-(6-methoxy-4-pyrimidinyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.655589
• LogD (pH = 7.4): 2.676972
• Log P: 2.677252
• Molar Refractivity: 68.1845 cm^3
• Polarizability: 28.709288 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: 2.62
• LOG S: -3.17
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2