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

• ChemBase ID: 368442
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C25H28N4O2/c30-25(26-14-13-20-10-6-16-31-20)19-9-5-15-29(17-19)24-21-11-4-12-22(21)27-23(28-24)18-7-2-1-3-8-18/h1-3,6-8,10,16,19H,4-5,9,11-15,17H2,(H,26,30)
• InChIKey: UWMKVZIKSLJTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2155657
• LogD (pH = 7.4): 4.6000175
• Log P: 4.6080194
• Molar Refractivity: 132.1486 cm^3
• Polarizability: 46.255913 Å^3
• Polar Surface Area: 71.26 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: 4.65
• LOG S: -6.72
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6