{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase ID: 786620
• Molecular Formular: C23H36N4O3S
• Molecular Mass: 448.62194
• Monoisotopic Mass: 448.25081203
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1ncc(cc1)CC)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C23H36N4O3S/c1-4-19-10-11-21(24-14-19)16-26(2)17-22-15-25-23(27(22)12-13-30-3)31(28,29)18-20-8-6-5-7-9-20/h10-11,14-15,20H,4-9,12-13,16-18H2,1-3H3
• InChIKey: XDVJNMYCEQZLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC Traditional name: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• Synonyms: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1416335
• LogD (pH = 7.4): 3.2289283
• Log P: 3.2301679
• Molar Refractivity: 124.0878 cm^3
• Polarizability: 48.948112 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.31
• LOG S: -2.68
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9