N,N-dimethyl-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase ID: 517664
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(CC1)N(C)C)CCc1ccccc1
• Canonical SMILES: CN(C1CCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C21H32N4O2S/c1-17(2)28(26,27)21-22-14-20(16-24-12-11-19(15-24)23(3)4)25(21)13-10-18-8-6-5-7-9-18/h5-9,14,17,19H,10-13,15-16H2,1-4H3
• InChIKey: VFKAGZOYKYQYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: N,N-dimethyl-1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}pyrrolidin-3-amine
• Synonyms: 1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0054584118
• LogD (pH = 7.4): 1.7746865
• Log P: 2.5221505
• Molar Refractivity: 114.7613 cm^3
• Polarizability: 45.15367 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -0.68
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6