1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase ID: 523270
• Molecular Formular: C19H29N5O2S
• Molecular Mass: 391.53086
• Monoisotopic Mass: 391.20419619
• SMILES: c1(n(c(cn1)CN1CCN(c2nc(ccc2)C)CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCN(CC1)c1cccc(n1)C)C
• InChI: InChI=1S/C19H29N5O2S/c1-15(2)13-24-17(12-20-19(24)27(4,25)26)14-22-8-10-23(11-9-22)18-7-5-6-16(3)21-18/h5-7,12,15H,8-11,13-14H2,1-4H3
• InChIKey: CIMUXSRUFKKNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• Synonyms: 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311186
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.970917
• LogD (pH = 7.4): 1.9098717
• Log P: 1.9551065
• Molar Refractivity: 108.8475 cm^3
• Polarizability: 42.03813 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.92
• LOG S: -2.09
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4