1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-phenylethyl)piperazine

• ChemBase ID: 523584
• Molecular Formular: C25H28N4
• Molecular Mass: 384.51662
• Monoisotopic Mass: 384.23139692
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H28N4/c1-3-8-20(9-4-1)14-15-28-16-18-29(19-17-28)25-22-12-7-13-23(22)26-24(27-25)21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
• InChIKey: FBKBAEJNTNBXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.120509
• LogD (pH = 7.4): 5.1643844
• Log P: 5.9333944
• Molar Refractivity: 130.7506 cm^3
• Polarizability: 46.01726 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.85
• LOG S: -5.69
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5