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

• ChemBase ID: 658655
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CC)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCc1cnc(nc1NC1CC(=O)N(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H24N4O/c1-3-16-12-23-15(2)24-22(16)25-19-11-21(27)26(14-19)13-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,12,19H,3,11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: NMYMVESZWYVEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.130081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.94763
• LogD (pH = 7.4): 3.6423655
• Log P: 3.665873
• Molar Refractivity: 108.6598 cm^3
• Polarizability: 41.85137 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.91
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5