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

• ChemBase ID: 699181
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H28N4O2/c1-32-26(31)21-12-10-19(11-13-21)18-29-14-16-30(17-15-29)25-22-8-5-9-23(22)27-24(28-25)20-6-3-2-4-7-20/h2-4,6-7,10-13H,5,8-9,14-18H2,1H3
• InChIKey: NTEYTNJXGFMVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6180735
• LogD (pH = 7.4): 5.441684
• Log P: 5.714564
• Molar Refractivity: 138.0209 cm^3
• Polarizability: 48.612633 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.68
• LOG S: -5.5
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5