{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 659611
• Molecular Formular: C22H32N4O2S
• Molecular Mass: 416.58008
• Monoisotopic Mass: 416.22459728
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ncccc1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1ccccn1
• InChI: InChI=1S/C22H32N4O2S/c1-25(15-20-9-5-6-12-23-20)16-21-13-24-22(29(27,28)17-19-10-11-19)26(21)14-18-7-3-2-4-8-18/h5-6,9,12-13,18-19H,2-4,7-8,10-11,14-17H2,1H3
• InChIKey: MSACFHXCOXSSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• Synonyms: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(2-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.044961
• LogD (pH = 7.4): 3.0989954
• Log P: 3.0997307
• Molar Refractivity: 115.3441 cm^3
• Polarizability: 45.758907 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.47
• LOG S: -2.52
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 9