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

• ChemBase ID: 571744
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)23-22(27)17-10-7-13-26(14-17)21-18-11-6-12-19(18)24-20(25-21)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,23,27)
• InChIKey: ADCNQRTYYMECTN-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-3-carboxamide
• IUPAC Traditional name: N-isopropyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-isopropyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.549949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.121489
• LogD (pH = 7.4): 4.5058055
• Log P: 4.5138054
• Molar Refractivity: 119.4471 cm^3
• Polarizability: 41.646973 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: 3.11
• LOG S: -4.51
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4