{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 434238
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1cnccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H30N4O3S/c1-19(2,3)15-27(24,25)18-21-12-17(23(18)9-10-26-5)14-22(4)13-16-7-6-8-20-11-16/h6-8,11-12H,9-10,13-15H2,1-5H3
• InChIKey: NNLKMOYFYQRNRH-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}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4838085
• LogD (pH = 7.4): 1.6952419
• Log P: 1.6987268
• 摩尔折射率: 107.3651 cm^3
• 极化性: 42.392746 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -0.41
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9