1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[1-(pyridin-3-yl)propan-2-yl]piperazine

• ChemBase ID: 457233
• Molecular Formular: C25H29N5
• Molecular Mass: 399.53126
• Monoisotopic Mass: 399.24229595
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(Cc2cnccc2)C)CC1
• Canonical SMILES: CC(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C25H29N5/c1-19(17-20-7-6-12-26-18-20)29-13-15-30(16-14-29)25-22-10-5-11-23(22)27-24(28-25)21-8-3-2-4-9-21/h2-4,6-9,12,18-19H,5,10-11,13-17H2,1H3
• InChIKey: MUUBBWWPCMUBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[1-(pyridin-3-yl)propan-2-yl]piperazine
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[1-(pyridin-3-yl)propan-2-yl]piperazine
• Synonyms: 4-{4-[1-methyl-2-(3-pyridinyl)ethyl]-1-piperazinyl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4476516
• LogD (pH = 7.4): 4.4814677
• Log P: 5.1101217
• Molar Refractivity: 133.0125 cm^3
• Polarizability: 46.93292 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -4.64
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5