5-ethyl-4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-2-methylpyrimidine

• ChemBase ID: 628163
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-4-17-13-20-15(2)21-19(17)23-11-9-22(10-12-23)14-16-5-7-18(8-6-16)26(3,24)25/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: VSKZJALRCPNSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-2-methylpyrimidine
• IUPAC Traditional name: 5-ethyl-4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-2-methylpyrimidine
• Synonyms: 5-ethyl-2-methyl-4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9238322
• LogD (pH = 7.4): 2.6918464
• Log P: 2.7133598
• Molar Refractivity: 106.3973 cm^3
• Polarizability: 40.619564 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -2.19
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5