1-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one

• ChemBase ID: 686781
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(ncc(c(n1)CC)C)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C16H24N4O/c1-3-14-12(2)10-17-16(18-14)19-8-4-6-13(11-19)20-9-5-7-15(20)21/h10,13H,3-9,11H2,1-2H3
• InChIKey: BHCKJTACTSPXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one
• Synonyms: 1-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1114926
• LogD (pH = 7.4): 2.119891
• Log P: 2.1199992
• Molar Refractivity: 83.7533 cm^3
• Polarizability: 31.37661 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.79
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3