5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-4-propylpyrimidine

• ChemBase ID: 462918
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-7-20-19(16-22-17-23-20)21(26)25-14-12-24(13-15-25)11-6-10-18-8-4-3-5-9-18/h3-6,8-10,16-17H,2,7,11-15H2,1H3/b10-6+
• InChIKey: MVXWTRXYLRXUSZ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-4-propylpyrimidine
• IUPAC Traditional name: 5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-4-propylpyrimidine
• Synonyms: 5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)-4-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0026271
• LogD (pH = 7.4): 2.7773347
• Log P: 2.805711
• Molar Refractivity: 106.3948 cm^3
• Polarizability: 39.94364 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.54
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6