1-benzyl-4-{2-[2-(furan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}pyrrolidin-2-one

• ChemBase ID: 346646
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: n1(c(c2cnc(nc2)c2occc2)ncc1)C1CC(=O)N(C1)Cc1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1)n1ccnc1c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H19N5O2/c28-20-11-18(15-26(20)14-16-5-2-1-3-6-16)27-9-8-23-22(27)17-12-24-21(25-13-17)19-7-4-10-29-19/h1-10,12-13,18H,11,14-15H2
• InChIKey: FCHXPFNKPBDCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{2-[2-(furan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-benzyl-4-{2-[2-(furan-2-yl)pyrimidin-5-yl]imidazol-1-yl}pyrrolidin-2-one
• Synonyms: 1-benzyl-4-{2-[2-(2-furyl)pyrimidin-5-yl]-1H-imidazol-1-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.230393
• LogD (pH = 7.4): 2.5841677
• Log P: 2.5919082
• Molar Refractivity: 128.1908 cm^3
• Polarizability: 42.06231 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -3.14
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5