{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 491935
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1ccncc1)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C20H32N4O3S/c1-6-23(14-17-7-9-21-10-8-17)15-18-13-22-19(24(18)11-12-27-5)28(25,26)16-20(2,3)4/h7-10,13H,6,11-12,14-16H2,1-5H3
• InChIKey: LQVRRCXJCSMSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6517622
• LogD (pH = 7.4): 2.0472376
• Log P: 2.0555346
• 摩尔折射率: 112.1137 cm^3
• 极化性: 44.230972 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -0.19
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9