N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase ID: 587825
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H29N5O2/c1-17-15-18(2)27-21(26-17)10-11-24-22(29)16-20-23(30)25-12-14-28(20)13-6-9-19-7-4-3-5-8-19/h3-9,15,20H,10-14,16H2,1-2H3,(H,24,29)(H,25,30)/b9-6+
• InChIKey: IJAADJQCGLYEEE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9035632
• LogD (pH = 7.4): 1.5772041
• Log P: 1.5982767
• Molar Refractivity: 117.672 cm^3
• Polarizability: 44.96354 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -3.47
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8