1-(2,2-dimethylpropyl)-4-({[4-(pyrimidin-2-yloxy)phenyl]methyl}amino)pyrrolidin-2-one

• ChemBase ID: 729468
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CC(C1)NCc1ccc(Oc2ncccn2)cc1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)14-24-13-16(11-18(24)25)23-12-15-5-7-17(8-6-15)26-19-21-9-4-10-22-19/h4-10,16,23H,11-14H2,1-3H3
• InChIKey: JGDLPFSIJISJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-4-({[4-(pyrimidin-2-yloxy)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-4-({[4-(pyrimidin-2-yloxy)phenyl]methyl}amino)pyrrolidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-4-{[4-(2-pyrimidinyloxy)benzyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Log P: 2.6531093
• Molar Refractivity: 100.4002 cm^3
• Polarizability: 39.29055 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12751667
• LogD (pH = 7.4): 1.5559632

供应商提供(Chembridge)

• Log P: 3.38
• LOG S: -2.23
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1