8-methyl-5-(pyrimidin-5-yl)quinoline

• ChemBase ID: 580777
• Molecular Formular: C14H11N3
• Molecular Mass: 221.25724
• Monoisotopic Mass: 221.09529737
• SMILES: c1(c2c(nccc2)c(cc1)C)c1cncnc1
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1cncnc1
• InChI: InChI=1S/C14H11N3/c1-10-4-5-12(11-7-15-9-16-8-11)13-3-2-6-17-14(10)13/h2-9H,1H3
• InChIKey: FOLOIHBSUMZKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-5-(pyrimidin-5-yl)quinoline
• IUPAC Traditional name: 8-methyl-5-(pyrimidin-5-yl)quinoline
• Synonyms: 8-methyl-5-pyrimidin-5-ylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3378713
• LogD (pH = 7.4): 2.3676424
• Log P: 2.3680367
• Molar Refractivity: 66.821 cm^3
• Polarizability: 28.022547 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -2.49
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1