N-(2-oxopyrrolidin-3-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 742859
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2C(=O)NCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCNC1=O
• InChI: InChI=1S/C23H27N5O2/c29-22(26-19-9-12-24-23(19)30)16-10-13-28(14-11-16)21-17-7-4-8-18(17)25-20(27-21)15-5-2-1-3-6-15/h1-3,5-6,16,19H,4,7-14H2,(H,24,30)(H,26,29)
• InChIKey: LPPZEDQCYJENHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxopyrrolidin-3-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(2-oxopyrrolidin-3-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-(2-oxopyrrolidin-3-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2531524
• LogD (pH = 7.4): 2.6415555
• Log P: 2.6496825
• Molar Refractivity: 125.8789 cm^3
• Polarizability: 43.963722 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.77
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4