2-(5-fluoro-2-methylphenyl)-5-propylpyrimidine

• ChemBase ID: 594153
• Molecular Formular: C14H15FN2
• Molecular Mass: 230.2807032
• Monoisotopic Mass: 230.12192671
• SMILES: c1(c2c(ccc(c2)F)C)ncc(cn1)CCC
• Canonical SMILES: CCCc1cnc(nc1)c1cc(F)ccc1C
• InChI: InChI=1S/C14H15FN2/c1-3-4-11-8-16-14(17-9-11)13-7-12(15)6-5-10(13)2/h5-9H,3-4H2,1-2H3
• InChIKey: PMTKRXWBUSQWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methylphenyl)-5-propylpyrimidine
• IUPAC Traditional name: 2-(5-fluoro-2-methylphenyl)-5-propylpyrimidine
• Synonyms: 2-(5-fluoro-2-methylphenyl)-5-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3851047
• LogD (pH = 7.4): 4.385125
• Log P: 4.385125
• Molar Refractivity: 77.6342 cm^3
• Polarizability: 25.674631 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.55
• LOG S: -4.77
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3