4-(4-methanesulfonylphenyl)-2,6-dimethoxypyrimidine

• ChemBase ID: 774376
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: S(=O)(=O)(c1ccc(c2nc(nc(c2)OC)OC)cc1)C
• Canonical SMILES: COc1nc(OC)nc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H14N2O4S/c1-18-12-8-11(14-13(15-12)19-2)9-4-6-10(7-5-9)20(3,16)17/h4-8H,1-3H3
• InChIKey: RFLVPAJRQULUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-2,6-dimethoxypyrimidine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-2,6-dimethoxypyrimidine
• Synonyms: 2,4-dimethoxy-6-[4-(methylsulfonyl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.684488
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8809443
• LogD (pH = 7.4): 1.8810197
• Log P: 1.8810207
• Molar Refractivity: 74.676 cm^3
• Polarizability: 30.5265 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.0
• LOG S: -2.2
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 4