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

• ChemBase ID: 610203
• Molecular Formular: C24H28N6O
• Molecular Mass: 416.51872
• Monoisotopic Mass: 416.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCn2cncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCn1cncc1
• InChI: InChI=1S/C24H28N6O/c31-24(26-12-15-29-14-11-25-17-29)19-8-5-13-30(16-19)23-20-9-4-10-21(20)27-22(28-23)18-6-2-1-3-7-18/h1-3,6-7,11,14,17,19H,4-5,8-10,12-13,15-16H2,(H,26,31)
• InChIKey: JRNAPHFJFOKYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3832245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.558007
• LogD (pH = 7.4): 3.5154293
• Log P: 3.598052
• Molar Refractivity: 132.2202 cm^3
• Polarizability: 46.20704 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -6.28
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6