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

• ChemBase编号: 433364
• 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(C(c1ncccc1)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C22H36N4O2S/c1-6-7-14-26-20(17-25(5)19(4)21-12-8-9-13-23-21)16-24-22(26)29(27,28)15-10-11-18(2)3/h8-9,12-13,16,18-19H,6-7,10-11,14-15,17H2,1-5H3
• InChIKey: DVXYZHHRUQFVBI-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)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[1-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.070925
• LogD (pH = 7.4): 4.1518826
• Log P: 4.15302
• 摩尔折射率: 119.0478 cm^3
• 极化性: 47.214355 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: 4.26
• LOG S: -3.16
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9