4-(2,3-dimethylphenyl)-5-ethyl-2-methylpyrimidine

• ChemBase ID: 611603
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: c1(c2c(c(ccc2)C)C)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1c1cccc(c1C)C)C
• InChI: InChI=1S/C15H18N2/c1-5-13-9-16-12(4)17-15(13)14-8-6-7-10(2)11(14)3/h6-9H,5H2,1-4H3
• InChIKey: HYVHAYPWLDTHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethylphenyl)-5-ethyl-2-methylpyrimidine
• IUPAC Traditional name: 4-(2,3-dimethylphenyl)-5-ethyl-2-methylpyrimidine
• Synonyms: 4-(2,3-dimethylphenyl)-5-ethyl-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5172734
• LogD (pH = 7.4): 4.5184355
• Log P: 4.5184503
• Molar Refractivity: 71.8355 cm^3
• Polarizability: 28.481077 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.77
• LOG S: -4.07
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2