1-cycloheptyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 866194
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CC)C)C1)C1CCCCCC1
• Canonical SMILES: CCc1cnc(nc1NC1CC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C18H28N4O/c1-3-14-11-19-13(2)20-18(14)21-15-10-17(23)22(12-15)16-8-6-4-5-7-9-16/h11,15-16H,3-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: RFRJFZQKAQZOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.130177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3448298
• LogD (pH = 7.4): 3.0324905
• Log P: 3.055903
• Molar Refractivity: 93.2122 cm^3
• Polarizability: 35.053787 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.34
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4