{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 437309
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1C)cccc2)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C20H28N4O2S/c1-14(2)11-24-16(10-21-20(24)27(5,25)26)12-23(4)13-19-15(3)17-8-6-7-9-18(17)22-19/h6-10,14,22H,11-13H2,1-5H3
• InChIKey: SCMCJCUREKHATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.765413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.550637
• LogD (pH = 7.4): 2.9567115
• Log P: 2.965369
• 摩尔折射率: 110.1686 cm^3
• 极化性: 44.033928 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.58
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5