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

• ChemBase ID: 450294
• Molecular Formular: C23H26N6O
• Molecular Mass: 402.49214
• Monoisotopic Mass: 402.21680948
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2ncc[nH]2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C23H26N6O/c30-23(26-14-20-24-11-12-25-20)17-8-5-13-29(15-17)22-18-9-4-10-19(18)27-21(28-22)16-6-2-1-3-7-16/h1-3,6-7,11-12,17H,4-5,8-10,13-15H2,(H,24,25)(H,26,30)
• InChIKey: KARREVKNXAXUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.538745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.434286
• LogD (pH = 7.4): 3.4562702
• Log P: 3.4898274
• Molar Refractivity: 127.1741 cm^3
• Polarizability: 44.36374 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.66
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5