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

• ChemBase编号: 585150
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1nccnc1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1cnccn1
• InChI: InChI=1S/C21H27N5O2S/c1-17(2)29(27,28)21-24-14-20(16-25(3)15-19-13-22-10-11-23-19)26(21)12-9-18-7-5-4-6-8-18/h4-8,10-11,13-14,17H,9,12,15-16H2,1-3H3
• InChIKey: JVKWRNYDKAANGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.912954
• LogD (pH = 7.4): 1.9257387
• Log P: 1.9259042
• 摩尔折射率: 113.9522 cm^3
• 极化性: 44.790646 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: 1.82
• LOG S: -1.17
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 8