4-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-1-amine

• ChemBase ID: 502890
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: c1(c(ncn1CCCCN)c1ccccc1)c1c(cccc1C)C
• Canonical SMILES: NCCCCn1cnc(c1c1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C21H25N3/c1-16-9-8-10-17(2)19(16)21-20(18-11-4-3-5-12-18)23-15-24(21)14-7-6-13-22/h3-5,8-12,15H,6-7,13-14,22H2,1-2H3
• InChIKey: JVSVKLMFZIFVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-1-amine
• IUPAC Traditional name: 4-[5-(2,6-dimethylphenyl)-4-phenylimidazol-1-yl]butan-1-amine
• Synonyms: 4-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2132318
• LogD (pH = 7.4): 1.8782808
• Log P: 4.485935
• Molar Refractivity: 101.2296 cm^3
• Polarizability: 41.605457 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -3.67
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 6