5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-4-propylpyrimidine

• ChemBase ID: 549769
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCN(CC1)c1ccccc1OCC
• InChI: InChI=1S/C20H26N4O2/c1-3-7-17-16(14-21-15-22-17)20(25)24-12-10-23(11-13-24)18-8-5-6-9-19(18)26-4-2/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3
• InChIKey: UNBAPUVULQZEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5613444
• LogD (pH = 7.4): 2.5615761
• Log P: 2.561579
• Molar Refractivity: 103.1739 cm^3
• Polarizability: 38.556053 Å^3
• Polar Surface Area: 58.56 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: 1.69
• LOG S: -3.23
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6