{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 546723
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C22H28N4O2S/c1-4-29(27,28)22-24-15-20(26(22)14-12-19-10-6-5-7-11-19)16-25(3)17-21-18(2)9-8-13-23-21/h5-11,13,15H,4,12,14,16-17H2,1-3H3
• InChIKey: BGEYYDLPPJSSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9854288
• LogD (pH = 7.4): 3.0867689
• Log P: 3.0882337
• 摩尔折射率: 116.8145 cm^3
• 极化性: 45.60603 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.78
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8