{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 710559
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: c1(n(c(cn1)CN(C(c1ncncc1)C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CC(N(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)C)c1ccncn1
• InChI: InChI=1S/C21H27N5O2S/c1-17(20-11-12-22-16-24-20)25(2)15-19-14-23-21(29(3,27)28)26(19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,16-17H,7,10,13,15H2,1-3H3
• InChIKey: XXTKQCHBLSSRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: N-methyl-N-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1-(4-pyrimidinyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311296
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.342732
• LogD (pH = 7.4): 2.3729115
• Log P: 2.37331
• Molar Refractivity: 115.0238 cm^3
• Polarizability: 44.795044 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.68
• LOG S: -1.59
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 8