{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 818750
• 分子式: C20H35N5O2S
• 平均质量: 409.5892
• 单一同位素质量: 409.25114639
• SMILES: c1(n(c(cn1)CN(Cc1nc(c[nH]1)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H35N5O2S/c1-6-7-10-25-18(14-24(5)15-19-21-12-17(4)23-19)13-22-20(25)28(26,27)11-8-9-16(2)3/h12-13,16H,6-11,14-15H2,1-5H3,(H,21,23)
• InChIKey: RMJPLCIDQQNIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1666749
• LogD (pH = 7.4): 2.7866733
• Log P: 2.806523
• 摩尔折射率: 114.1063 cm^3
• 极化性: 44.85816 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.5
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 9