1-(4-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}phenyl)imidazolidin-2-one

• ChemBase ID: 455430
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C20H22N4O2/c25-19(24-12-3-5-18(24)17-4-1-2-10-21-17)14-15-6-8-16(9-7-15)23-13-11-22-20(23)26/h1-2,4,6-10,18H,3,5,11-14H2,(H,22,26)
• InChIKey: BPWAHUHROMQEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(4-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2635392
• LogD (pH = 7.4): 1.2776291
• Log P: 1.277812
• Molar Refractivity: 97.7843 cm^3
• Polarizability: 37.67588 Å^3
• Polar Surface Area: 65.54 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: 0.24
• LOG S: -1.97
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4