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

• ChemBase编号: 449578
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1nccnc1)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1cnccn1
• InChI: InChI=1S/C21H27N5O2S/c1-17(2)16-29(27,28)21-24-12-20(26(21)13-18-7-5-4-6-8-18)15-25(3)14-19-11-22-9-10-23-19/h4-12,17H,13-16H2,1-3H3
• InChIKey: XBTCDIJBQAXSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-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): 1.9431851
• LogD (pH = 7.4): 1.9558105
• Log P: 1.955974
• 摩尔折射率: 113.857 cm^3
• 极化性: 44.866898 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: 2.12
• LOG S: -1.49
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 8