[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](ethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 334626
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1ccncc1)CC)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C21H32N4O2S/c1-3-5-13-25-20(16-24(4-2)15-18-9-11-22-12-10-18)14-23-21(25)28(26,27)17-19-7-6-8-19/h9-12,14,19H,3-8,13,15-17H2,1-2H3
• InChIKey: YLTMARYCWPRHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](ethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](ethyl)(pyridin-4-ylmethyl)amine
• Synonyms: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(4-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.623454
• LogD (pH = 7.4): 3.0208905
• Log P: 3.029251
• Molar Refractivity: 113.3445 cm^3
• Polarizability: 44.64417 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.5
• LOG S: -1.8
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8