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

• ChemBase ID: 551144
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)23-22(27)17-11-13-26(14-12-17)21-18-9-6-10-19(18)24-20(25-21)16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3,(H,23,27)
• InChIKey: UHJLQHMYHZWWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.535007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.971678
• LogD (pH = 7.4): 4.359747
• Log P: 4.367866
• Molar Refractivity: 119.6011 cm^3
• Polarizability: 41.646984 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -5.8
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3