2-(4-methanesulfonylphenyl)-5-propylpyrimidine

• ChemBase ID: 841190
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(c1ccc(c2ncc(cn2)CCC)cc1)C
• Canonical SMILES: CCCc1cnc(nc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H16N2O2S/c1-3-4-11-9-15-14(16-10-11)12-5-7-13(8-6-12)19(2,17)18/h5-10H,3-4H2,1-2H3
• InChIKey: IMWMOEBKPRYDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-5-propylpyrimidine
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-5-propylpyrimidine
• Synonyms: 2-[4-(methylsulfonyl)phenyl]-5-propylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.675234
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5949476
• LogD (pH = 7.4): 2.5949764
• Log P: 2.5949767
• Molar Refractivity: 86.3802 cm^3
• Polarizability: 30.23766 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -2.78
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4