5-ethyl-2-[(E)-2-phenylethenyl]pyrimidine

• ChemBase ID: 763152
• Molecular Formular: C14H14N2
• Molecular Mass: 210.27436
• Monoisotopic Mass: 210.11569846
• SMILES: c1(ncc(cn1)CC)/C=C/c1ccccc1
• Canonical SMILES: CCc1cnc(nc1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H14N2/c1-2-12-10-15-14(16-11-12)9-8-13-6-4-3-5-7-13/h3-11H,2H2,1H3/b9-8+
• InChIKey: RYQMTNWUSZMYIC-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-[(E)-2-phenylethenyl]pyrimidine
• IUPAC Traditional name: 5-ethyl-2-[(E)-2-phenylethenyl]pyrimidine
• Synonyms: 5-ethyl-2-[(E)-2-phenylvinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0768924
• LogD (pH = 7.4): 4.0769463
• Log P: 4.076947
• Molar Refractivity: 67.4051 cm^3
• Polarizability: 25.37932 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: 2.73
• LOG S: -3.07
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3