2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylethane-1-sulfonamide

• ChemBase ID: 722368
• Molecular Formular: C12H20N4O2S
• Molecular Mass: 284.3778
• Monoisotopic Mass: 284.1306969
• SMILES: S(=O)(=O)(CCNc1nc(C2CCCC2)ccn1)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C12H20N4O2S/c1-13-19(17,18)9-8-15-12-14-7-6-11(16-12)10-4-2-3-5-10/h6-7,10,13H,2-5,8-9H2,1H3,(H,14,15,16)
• InChIKey: GKKPOJSEMVLLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylethanesulfonamide
• Synonyms: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.56723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.656808
• LogD (pH = 7.4): 0.6704902
• Log P: 0.6706942
• Molar Refractivity: 75.1732 cm^3
• Polarizability: 28.960106 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -2.39
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5