dimethyl[(2-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]methyl}phenyl)methyl]amine

• ChemBase ID: 499107
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: c1(nc2c(n1C)cccc2)c1n(Cc2c(CN(C)C)cccc2)ccn1
• Canonical SMILES: CN(Cc1ccccc1Cn1ccnc1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H23N5/c1-24(2)14-16-8-4-5-9-17(16)15-26-13-12-22-20(26)21-23-18-10-6-7-11-19(18)25(21)3/h4-13H,14-15H2,1-3H3
• InChIKey: MVMDGYMQGNYJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(2-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]methyl}phenyl)methyl]amine
• IUPAC Traditional name: dimethyl[(2-{[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]methyl}phenyl)methyl]amine
• Synonyms: N,N-dimethyl-1-(2-{[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]methyl}phenyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43337095
• LogD (pH = 7.4): 2.1231227
• Log P: 3.6565711
• Molar Refractivity: 125.939 cm^3
• Polarizability: 41.282383 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.05
• LOG S: -4.17
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5