(1H-1,3-benzodiazol-2-ylmethyl)[(1-ethyl-1H-imidazol-5-yl)methyl]methylamine

• ChemBase ID: 837780
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1n(cnc1)CC)C
• Canonical SMILES: CCn1cncc1CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H19N5/c1-3-20-11-16-8-12(20)9-19(2)10-15-17-13-6-4-5-7-14(13)18-15/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
• InChIKey: FGXZBPJGROMJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)[(1-ethyl-1H-imidazol-5-yl)methyl]methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)[(3-ethylimidazol-4-yl)methyl]methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl)[(1-ethyl-1H-imidazol-5-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4157107
• LogD (pH = 7.4): 1.324656
• Log P: 1.3805555
• Molar Refractivity: 79.9284 cm^3
• Polarizability: 31.729929 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -1.54
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5