diethyl({2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl})amine

• ChemBase ID: 846539
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(c(ncn1CCN(CC)CC)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: CCN(CCn1cnc(c1c1ncc[nH]1)c1ccccc1)CC
• InChI: InChI=1S/C18H23N5/c1-3-22(4-2)12-13-23-14-21-16(15-8-6-5-7-9-15)17(23)18-19-10-11-20-18/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20)
• InChIKey: NEVJUFZMEQGXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl})amine
• IUPAC Traditional name: diethyl({2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl})amine
• Synonyms: N,N-diethyl-2-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.94
• LOG S: -2.96
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.0816791
• LogD (pH = 7.4): 0.44516203
• Log P: 2.6700892
• Molar Refractivity: 104.1239 cm^3
• Polarizability: 37.748135 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.026385
• H Acceptors: 3
• H Donor: 1