(1H-imidazol-4-ylmethyl)[(2-methylphenyl)methyl](2-methylpropyl)amine

• ChemBase ID: 550295
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: n1c(c[nH]c1)CN(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccc1C)Cc1c[nH]cn1)C
• InChI: InChI=1S/C16H23N3/c1-13(2)9-19(11-16-8-17-12-18-16)10-15-7-5-4-6-14(15)3/h4-8,12-13H,9-11H2,1-3H3,(H,17,18)
• InChIKey: GEUGBEISJVDSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-4-ylmethyl)[(2-methylphenyl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: (1H-imidazol-4-ylmethyl)[(2-methylphenyl)methyl](2-methylpropyl)amine
• Synonyms: (1H-imidazol-4-ylmethyl)isobutyl(2-methylbenzyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8029015
• LogD (pH = 7.4): 2.4371815
• Log P: 3.359842
• Molar Refractivity: 80.4313 cm^3
• Polarizability: 31.109505 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -3.04
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6