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

• ChemBase ID: 549097
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(nc2c(n1C)cccc2)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5/c1-15-6-5-9-20-19(15)24-12-10-23(11-13-24)14-18-21-16-7-3-4-8-17(16)22(18)2/h3-9H,10-14H2,1-2H3
• InChIKey: WNGYHHQXULKVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5908395
• LogD (pH = 7.4): 3.064394
• Log P: 3.1261895
• Molar Refractivity: 97.4813 cm^3
• Polarizability: 38.04932 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -3.5
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 3