2-chloro-4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenol

• ChemBase ID: 637489
• Molecular Formular: C24H25ClN4O
• Molecular Mass: 420.9345
• Monoisotopic Mass: 420.17168912
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc(c(cc2)O)Cl)CC1
• Canonical SMILES: Oc1ccc(cc1Cl)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H25ClN4O/c25-20-15-17(9-10-22(20)30)16-28-11-13-29(14-12-28)24-19-7-4-8-21(19)26-23(27-24)18-5-2-1-3-6-18/h1-3,5-6,9-10,15,30H,4,7-8,11-14,16H2
• InChIKey: BGODZZARGPCYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenol
• IUPAC Traditional name: 2-chloro-4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenol
• Synonyms: 2-chloro-4-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.954273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4636283
• LogD (pH = 7.4): 5.7489243
• Log P: 5.711614
• Molar Refractivity: 132.7813 cm^3
• Polarizability: 46.672215 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -6.29
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4