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

• ChemBase编号: 846954
• 分子式: C21H28N4O2S2
• 平均质量: 432.60262
• 单一同位素质量: 432.16536816
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1nc(sc1)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H28N4O2S2/c1-16(2)15-29(26,27)21-22-10-20(25(21)11-18-8-6-5-7-9-18)13-24(4)12-19-14-28-17(3)23-19/h5-10,14,16H,11-13,15H2,1-4H3
• InChIKey: VYYPSUORJOAVPI-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)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1528454
• LogD (pH = 7.4): 3.1729143
• Log P: 3.1731763
• 摩尔折射率: 117.8199 cm^3
• 极化性: 46.20045 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: 3.41
• LOG S: -2.73
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8