4-cyclopentyl-2-(4-methanesulfonylphenyl)pyrimidine

• ChemBase ID: 562369
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: S(=O)(=O)(c1ccc(c2nc(C3CCCC3)ccn2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H18N2O2S/c1-21(19,20)14-8-6-13(7-9-14)16-17-11-10-15(18-16)12-4-2-3-5-12/h6-12H,2-5H2,1H3
• InChIKey: JICFSBAZOKIWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-2-(4-methanesulfonylphenyl)pyrimidine
• IUPAC Traditional name: 4-cyclopentyl-2-(4-methanesulfonylphenyl)pyrimidine
• Synonyms: 4-cyclopentyl-2-[4-(methylsulfonyl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.674595
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0108883
• LogD (pH = 7.4): 3.0110922
• Log P: 3.0110948
• Molar Refractivity: 93.3297 cm^3
• Polarizability: 33.19162 Å^3
• Polar Surface Area: 59.92 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: 3.0
• LOG S: -3.97
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3