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

• ChemBase编号: 834166
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1ncccc1C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1ncccc1C)Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C23H30N4O2S/c1-18(2)17-30(28,29)23-25-13-21(27(23)14-20-10-6-5-7-11-20)15-26(4)16-22-19(3)9-8-12-24-22/h5-13,18H,14-17H2,1-4H3
• InChIKey: CGHLWFVZYRIBBO-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)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5849285
• LogD (pH = 7.4): 3.6856134
• Log P: 3.6870677
• 摩尔折射率: 121.0551 cm^3
• 极化性: 47.525196 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: 3.52
• LOG S: -2.56
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8