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

• ChemBase编号: 465521
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(n(c(cn1)CN(Cc1nccnc1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1cnccn1)C
• InChI: InChI=1S/C20H25N5O2S/c1-3-28(26,27)20-23-14-19(16-24(2)15-18-13-21-10-11-22-18)25(20)12-9-17-7-5-4-6-8-17/h4-8,10-11,13-14H,3,9,12,15-16H2,1-2H3
• InChIKey: PEAZZAYWURZZDC-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)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3441523
• LogD (pH = 7.4): 1.356974
• Log P: 1.35714
• 摩尔折射率: 109.6164 cm^3
• 极化性: 42.95079 Å^3
• 极化表面积: 80.98 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: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -0.79
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 8