{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 463361
• 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(Cc1c(cncc1)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C23H30N4O2S/c1-18(2)17-30(28,29)23-25-13-22(27(23)14-20-8-6-5-7-9-20)16-26(4)15-21-10-11-24-12-19(21)3/h5-13,18H,14-17H2,1-4H3
• InChIKey: OFGOLEZLDYEDCR-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-4-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.52
• LOG S: -2.04
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6

JChem

• LogD (pH = 5.5): 3.2517831
• LogD (pH = 7.4): 3.598798
• Log P: 3.6055958
• 摩尔折射率: 121.5773 cm^3
• 极化性: 47.5241 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
• 质子受体: 5
• 质子供体: 0