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

• ChemBase ID: 497059
• Molecular Formular: C26H29N5O
• Molecular Mass: 427.54136
• Monoisotopic Mass: 427.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCc2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C26H29N5O/c32-26(28-16-14-21-11-4-5-15-27-21)20-10-7-17-31(18-20)25-22-12-6-13-23(22)29-24(30-25)19-8-2-1-3-9-19/h1-5,8-9,11,15,20H,6-7,10,12-14,16-18H2,(H,28,32)
• InChIKey: WGKOFQKMQIUOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.158738
• LogD (pH = 7.4): 4.586901
• Log P: 4.595492
• Molar Refractivity: 136.9126 cm^3
• Polarizability: 48.502872 Å^3
• Polar Surface Area: 71.01 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: 3.98
• LOG S: -7.11
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6