4-(4-methanesulfonylphenyl)-N,6-dimethylpyrimidin-2-amine

• ChemBase ID: 502643
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: S(=O)(=O)(c1ccc(c2nc(nc(c2)C)NC)cc1)C
• Canonical SMILES: CNc1nc(C)cc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H15N3O2S/c1-9-8-12(16-13(14-2)15-9)10-4-6-11(7-5-10)19(3,17)18/h4-8H,1-3H3,(H,14,15,16)
• InChIKey: GHHRDCZIDXYQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-N,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-N,6-dimethylpyrimidin-2-amine
• Synonyms: N,4-dimethyl-6-[4-(methylsulfonyl)phenyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.68828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1644708
• LogD (pH = 7.4): 1.2055043
• Log P: 1.206054
• Molar Refractivity: 76.2214 cm^3
• Polarizability: 30.207916 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.74
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3