6-(4-methanesulfonylphenyl)pyrimidin-4-amine

• ChemBase ID: 541655
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: S(=O)(=O)(c1ccc(c2cc(ncn2)N)cc1)C
• Canonical SMILES: Nc1ncnc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H11N3O2S/c1-17(15,16)9-4-2-8(3-5-9)10-6-11(12)14-7-13-10/h2-7H,1H3,(H2,12,13,14)
• InChIKey: WKWZKBQKHRMIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methanesulfonylphenyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(4-methanesulfonylphenyl)pyrimidin-4-amine
• Synonyms: 6-[4-(methylsulfonyl)phenyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.685656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6127596
• LogD (pH = 7.4): 0.6876063
• Log P: 0.68865126
• Molar Refractivity: 66.504 cm^3
• Polarizability: 26.60018 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.45
• LOG S: -0.64
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 2