[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[3-(pyrrolidin-1-yl)butyl]amine

• ChemBase ID: 486706
• Molecular Formular: C22H40N4O2S
• Molecular Mass: 424.6436
• Monoisotopic Mass: 424.28719754
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CCC(N1CCCC1)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CCC(N1CCCC1)C)C
• InChI: InChI=1S/C22H40N4O2S/c1-4-5-14-26-21(16-23-22(26)29(27,28)18-20-9-8-10-20)17-24(3)15-11-19(2)25-12-6-7-13-25/h16,19-20H,4-15,17-18H2,1-3H3
• InChIKey: NPYGAIVRFLYIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12711221
• LogD (pH = 7.4): 1.6141349
• Log P: 3.0666192
• Molar Refractivity: 120.9845 cm^3
• Polarizability: 47.799004 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: 4.29
• LOG S: -1.44
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 10