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

• ChemBase ID: 342538
• Molecular Formular: C24H28N6O
• Molecular Mass: 416.51872
• Monoisotopic Mass: 416.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C24H28N6O/c31-24(25-12-11-17-14-26-27-15-17)19-8-5-13-30(16-19)23-20-9-4-10-21(20)28-22(29-23)18-6-2-1-3-7-18/h1-3,6-7,14-15,19H,4-5,8-13,16H2,(H,25,31)(H,26,27)
• InChIKey: ZDPRDSMVKAZYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6683311
• LogD (pH = 7.4): 4.0528054
• Log P: 4.0608077
• Molar Refractivity: 133.3347 cm^3
• Polarizability: 46.199776 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -6.33
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6