N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase ID: 530770
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: S(=O)(=O)(c1ccc(C(Nc2c(c(ncn2)C)C)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)Nc1ncnc(c1C)C
• InChI: InChI=1S/C15H19N3O2S/c1-10-11(2)16-9-17-15(10)18-12(3)13-5-7-14(8-6-13)21(4,19)20/h5-9,12H,1-4H3,(H,16,17,18)
• InChIKey: SNGXNWLZMSPJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[1-(4-methanesulfonylphenyl)ethyl]-5,6-dimethylpyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.929022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2323781
• LogD (pH = 7.4): 1.7307225
• Log P: 1.7431194
• Molar Refractivity: 85.8973 cm^3
• Polarizability: 32.458637 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.33
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4