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

• ChemBase ID: 860557
• Molecular Formular: C25H30N6O
• Molecular Mass: 430.5453
• Monoisotopic Mass: 430.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCCn2cncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C25H30N6O/c32-25(27-12-6-14-30-16-13-26-18-30)20-9-5-15-31(17-20)24-21-10-4-11-22(21)28-23(29-24)19-7-2-1-3-8-19/h1-3,7-8,13,16,18,20H,4-6,9-12,14-15,17H2,(H,27,32)
• InChIKey: GWWKBGOYWRABIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4850235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6293478
• LogD (pH = 7.4): 3.587055
• Log P: 3.6711075
• Molar Refractivity: 137.0856 cm^3
• Polarizability: 48.049614 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -6.7
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7