2-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 864849
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6/c1-3-6-16-13-21-15(2)22-20(16)26-11-9-25(10-12-26)14-19-23-17-7-4-5-8-18(17)24-19/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: NPAAUSUSXCUKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.520594
• LogD (pH = 7.4): 3.7322493
• Log P: 3.7698402
• Molar Refractivity: 105.2322 cm^3
• Polarizability: 40.82265 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -3.38
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5