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

• ChemBase ID: 699057
• Molecular Formular: C21H28N4S
• Molecular Mass: 368.53882
• Monoisotopic Mass: 368.20346792
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C21H28N4S/c1-16(15-26-2)24-11-13-25(14-12-24)21-18-9-6-10-19(18)22-20(23-21)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
• InChIKey: PYZCGRQYXLIISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3957753
• LogD (pH = 7.4): 4.419791
• Log P: 5.089496
• Molar Refractivity: 122.9277 cm^3
• Polarizability: 43.207584 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: 4.07
• LOG S: -4.77
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4