{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 571676
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: c1(n(c(cn1)CN(CCc1ncccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CCc1ccccn1)C
• InChI: InChI=1S/C17H26N4O3S/c1-4-25(22,23)17-19-13-16(21(17)11-12-24-3)14-20(2)10-8-15-7-5-6-9-18-15/h5-7,9,13H,4,8,10-12,14H2,1-3H3
• InChIKey: POQHFMKRAJBFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• Synonyms: N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792175
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.020818971
• LogD (pH = 7.4): 0.7259739
• Log P: 0.7517153
• Molar Refractivity: 98.1486 cm^3
• Polarizability: 38.64618 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.49
• LOG S: -0.52
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8