{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]methylamine

• ChemBase ID: 782220
• Molecular Formular: C22H40N4O2S
• Molecular Mass: 424.6436
• Monoisotopic Mass: 424.28719754
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCN(CC)CC)C)CC1CCCCC1
• Canonical SMILES: CCN(CCN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)C)CC
• InChI: InChI=1S/C22H40N4O2S/c1-4-25(5-2)14-13-24(3)17-21-15-23-22(29(27,28)18-20-11-12-20)26(21)16-19-9-7-6-8-10-19/h15,19-20H,4-14,16-18H2,1-3H3
• InChIKey: LTFOZBMIRAVENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]methylamine
• IUPAC Traditional name: {[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}[2-(diethylamino)ethyl]methylamine
• Synonyms: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)[2-(diethylamino)ethyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5501429
• LogD (pH = 7.4): 2.3236337
• Log P: 3.2437184
• Molar Refractivity: 120.9269 cm^3
• Polarizability: 47.798985 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.71
• LOG S: -1.26
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 9