3,3-dimethyl-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)butan-1-one

• ChemBase ID: 662881
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C23H30N4O/c1-23(2,3)16-20(28)26-12-14-27(15-13-26)22-18-10-7-11-19(18)24-21(25-22)17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3
• InChIKey: NAHOICBOFZUCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)butan-1-one
• IUPAC Traditional name: 3,3-dimethyl-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)butan-1-one
• Synonyms: 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.601344
• LogD (pH = 7.4): 4.9769373
• Log P: 4.984654
• Molar Refractivity: 123.9058 cm^3
• Polarizability: 43.491043 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -5.3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4