ethyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 353099
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1ccncc1)CC)CC(C)C
• Canonical SMILES: CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O2S/c1-4-26(16-20-10-12-24-13-11-20)17-22-14-25-23(27(22)15-19(2)3)30(28,29)18-21-8-6-5-7-9-21/h5-14,19H,4,15-18H2,1-3H3
• InChIKey: PCGDFFIGOMWGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.611471
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0445523
• LogD (pH = 7.4): 3.4406648
• Log P: 3.4489825
• 摩尔折射率: 121.2847 cm^3
• 极化性: 47.598347 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -1.64
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8