[3-(2-ethyl-1H-imidazol-1-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 477784
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: n1(c(ncc1)CC)CCCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CCc1nccn1CCCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H25N5/c1-3-19-22-9-11-25(19)10-5-8-21-13-17-14-23-20(24-15-17)18-7-4-6-16(2)12-18/h4,6-7,9,11-12,14-15,21H,3,5,8,10,13H2,1-2H3
• InChIKey: FOXJPLGSIPQZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-ethyl-1H-imidazol-1-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [3-(2-ethylimidazol-1-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0043527
• LogD (pH = 7.4): 1.366083
• Log P: 3.226311
• Molar Refractivity: 112.2961 cm^3
• Polarizability: 39.431454 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -2.94
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 8