[(5-ethylpyridin-2-yl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine

• ChemBase编号: 645805
• 分子式: C21H25FN4O2S
• 平均质量: 416.5122032
• 单一同位素质量: 416.16822528
• SMILES: c1(n(c(cn1)CN(Cc1ncc(cc1)CC)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)C
• InChI: InChI=1S/C21H25FN4O2S/c1-4-16-9-10-18(23-11-16)14-25(2)15-19-12-24-21(29(3,27)28)26(19)13-17-7-5-6-8-20(17)22/h5-12H,4,13-15H2,1-3H3
• InChIKey: GRDBQEVQVYZSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl]({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)methylamine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7895296
• LogD (pH = 7.4): 2.8766096
• Log P: 2.877846
• 摩尔折射率: 112.2113 cm^3
• 极化性: 43.512135 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.34
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6