1-(2,2-dimethylpropyl)-4-({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)pyrrolidin-2-one

• ChemBase ID: 701090
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)CC(C1)NCc1n(c2ncccc2)ccc1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NCc1cccn1c1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-19(2,3)14-22-13-15(11-18(22)24)21-12-16-7-6-10-23(16)17-8-4-5-9-20-17/h4-10,15,21H,11-14H2,1-3H3
• InChIKey: WGGUCXLTEDMYLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-4-({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-4-({[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amino)pyrrolidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-4-({[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06716231
• LogD (pH = 7.4): 1.7972383
• Log P: 2.6558511
• Molar Refractivity: 105.3356 cm^3
• Polarizability: 37.1613 Å^3
• Polar Surface Area: 50.16 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: 3.48
• LOG S: -2.32
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6