2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 543770
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1nc2c(n1C(C)C)cccc2)C
• InChI: InChI=1S/C21H28N6/c1-15(2)27-19-8-6-5-7-18(19)24-20(27)14-25-9-11-26(12-10-25)21-17(4)22-13-16(3)23-21/h5-8,13,15H,9-12,14H2,1-4H3
• InChIKey: VVVXEHWCYWRRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-isopropyl-1,3-benzodiazole
• Synonyms: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-isopropyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5424455
• LogD (pH = 7.4): 2.395589
• Log P: 2.431219
• Molar Refractivity: 108.6336 cm^3
• Polarizability: 42.58727 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -4.46
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4