N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 819644
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c1(N2CCN(CC(=O)NCCCn3c(ncc3)CC)CC2)ncccn1
• Canonical SMILES: CCc1nccn1CCCNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N7O/c1-2-16-19-8-10-24(16)9-4-7-20-17(26)15-23-11-13-25(14-12-23)18-21-5-3-6-22-18/h3,5-6,8,10H,2,4,7,9,11-15H2,1H3,(H,20,26)
• InChIKey: CVJSAHIRXKINKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1494427
• LogD (pH = 7.4): 0.15824535
• Log P: 0.3688889
• Molar Refractivity: 101.824 cm^3
• Polarizability: 38.28412 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -2.99
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8