4-(4-methanesulfonylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 537298
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(nc(c(c(n1)C)C)c1ccc(S(=O)(=O)C)cc1)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)c1ccc(cc1)S(=O)(=O)C)N1CCCC1
• InChI: InChI=1S/C17H21N3O2S/c1-12-13(2)18-17(20-10-4-5-11-20)19-16(12)14-6-8-15(9-7-14)23(3,21)22/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: AOEGEPORWGNAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4,5-dimethyl-6-[4-(methylsulfonyl)phenyl]-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.685654
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7459314
• LogD (pH = 7.4): 2.7603514
• Log P: 2.7605386
• Molar Refractivity: 93.0384 cm^3
• Polarizability: 36.768852 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -3.72
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3