2-(2-fluoro-6-methoxyphenyl)-5-propylpyrimidine

• ChemBase ID: 712762
• Molecular Formular: C14H15FN2O
• Molecular Mass: 246.2801032
• Monoisotopic Mass: 246.11684133
• SMILES: c1(c2ncc(cn2)CCC)c(F)cccc1OC
• Canonical SMILES: CCCc1cnc(nc1)c1c(F)cccc1OC
• InChI: InChI=1S/C14H15FN2O/c1-3-5-10-8-16-14(17-9-10)13-11(15)6-4-7-12(13)18-2/h4,6-9H,3,5H2,1-2H3
• InChIKey: DMKWHKFSNFTVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-6-methoxyphenyl)-5-propylpyrimidine
• IUPAC Traditional name: 2-(2-fluoro-6-methoxyphenyl)-5-propylpyrimidine
• Synonyms: 2-(2-fluoro-6-methoxyphenyl)-5-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6892333
• LogD (pH = 7.4): 3.6892343
• Log P: 3.6892343
• Molar Refractivity: 79.0562 cm^3
• Polarizability: 26.437408 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -3.77
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4