{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase ID: 510086
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ncccc1C
• InChI: InChI=1S/C18H26N4O3S/c1-14-6-4-8-19-17(14)13-21(2)11-15-10-20-18(26(3,23)24)22(15)12-16-7-5-9-25-16/h4,6,8,10,16H,5,7,9,11-13H2,1-3H3
• InChIKey: UQBOIAZUAWZJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC Traditional name: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• Synonyms: N-methyl-1-(3-methyl-2-pyridinyl)-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.310139
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.88206553
• LogD (pH = 7.4): 0.9832292
• Log P: 0.9846913
• Molar Refractivity: 101.036 cm^3
• Polarizability: 39.7593 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.54
• LOG S: -0.31
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6