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

• ChemBase ID: 847088
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCCOCC)CCC1
• Canonical SMILES: CCOCCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-2-30-16-8-14-25-24(29)19-11-7-15-28(17-19)23-20-12-6-13-21(20)26-22(27-23)18-9-4-3-5-10-18/h3-5,9-10,19H,2,6-8,11-17H2,1H3,(H,25,29)
• InChIKey: GSOAYWHNZWPMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.636854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6653297
• LogD (pH = 7.4): 4.049305
• Log P: 4.0573006
• Molar Refractivity: 130.9372 cm^3
• Polarizability: 46.0165 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -6.51
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6