1-ethyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 403844
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCn1c(CN2CCN(CC2)Cc2ncccc2C)nc2c1cccc2
• InChI: InChI=1S/C21H27N5/c1-3-26-20-9-5-4-8-18(20)23-21(26)16-25-13-11-24(12-14-25)15-19-17(2)7-6-10-22-19/h4-10H,3,11-16H2,1-2H3
• InChIKey: IWICJXDFCSGRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-ethyl-2-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2918862
• LogD (pH = 7.4): 2.6701012
• Log P: 2.8033648
• Molar Refractivity: 105.5083 cm^3
• Polarizability: 42.141155 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -1.72
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5