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

• ChemBase编号: 404951
• 分子式: C22H36N4O2S
• 平均质量: 420.61184
• 单一同位素质量: 420.25589741
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C22H36N4O2S/c1-6-7-13-26-20(16-25(5)17-21-19(4)11-8-12-23-21)15-24-22(26)29(27,28)14-9-10-18(2)3/h8,11-12,15,18H,6-7,9-10,13-14,16-17H2,1-5H3
• InChIKey: MRMSPOSGWVPAPK-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)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(3-methyl-2-pyridinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9948394
• LogD (pH = 7.4): 4.096212
• Log P: 4.097677
• 摩尔折射率: 119.5951 cm^3
• 极化性: 47.138096 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 4.4
• LOG S: -3.21
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9