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

• ChemBase ID: 340459
• Molecular Formular: C25H27N5O
• Molecular Mass: 413.51478
• Monoisotopic Mass: 413.22156051
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C25H27N5O/c31-25(27-16-18-11-13-26-14-12-18)20-8-5-15-30(17-20)24-21-9-4-10-22(21)28-23(29-24)19-6-2-1-3-7-19/h1-3,6-7,11-14,20H,4-5,8-10,15-17H2,(H,27,31)
• InChIKey: BKXJPHLNEFMOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.181379
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7427173
• LogD (pH = 7.4): 4.235968
• Log P: 4.2456007
• Molar Refractivity: 132.7354 cm^3
• Polarizability: 46.65622 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -6.2
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5