1-(2,2-dimethylpropyl)-4-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase ID: 439350
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(nc(cc(n1)CC)NC1CC(=O)N(C1)CC(C)(C)C)N1CCOCC1
• Canonical SMILES: CCc1cc(NC2CC(=O)N(C2)CC(C)(C)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-5-14-10-16(22-18(21-14)23-6-8-26-9-7-23)20-15-11-17(25)24(12-15)13-19(2,3)4/h10,15H,5-9,11-13H2,1-4H3,(H,20,21,22)
• InChIKey: QWZBXRVWOYYQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-4-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-4-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-4-[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.918835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.70796245
• LogD (pH = 7.4): 2.031026
• Log P: 2.3831582
• Molar Refractivity: 104.1402 cm^3
• Polarizability: 38.818424 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.42
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6