N-benzyl-2-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 471418
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCc1ncc[nH]1
• Canonical SMILES: CN(C1(CNCc2ncc[nH]2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4/c1-26(16-18-7-3-2-4-8-18)22(17-23-15-21-24-11-12-25-21)13-19-9-5-6-10-20(19)14-22/h2-12,23H,13-17H2,1H3,(H,24,25)
• InChIKey: CFDFWGVKWAKAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-benzyl-2-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-1,3-dihydroinden-2-amine
• Synonyms: N-benzyl-2-{[(1H-imidazol-2-ylmethyl)amino]methyl}-N-methyl-2-indanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6764189
• LogD (pH = 7.4): 1.3579011
• Log P: 3.2659674
• Molar Refractivity: 106.4565 cm^3
• Polarizability: 41.440987 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -3.09
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7