{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 651885
• 分子式: C18H31N5O3S
• 平均质量: 397.53544
• 单一同位素质量: 397.21476088
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1nc(c[nH]1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H31N5O3S/c1-14-9-19-16(21-14)12-22(5)11-15-10-20-17(23(15)7-8-26-6)27(24,25)13-18(2,3)4/h9-10H,7-8,11-13H2,1-6H3,(H,19,21)
• InChIKey: WVIQHNDHDWXBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36265078
• LogD (pH = 7.4): 0.98261744
• Log P: 1.0024657
• 摩尔折射率: 106.3953 cm^3
• 极化性: 41.892937 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.0
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9