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

• ChemBase编号: 641753
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CCc1ncccc1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C22H34N4O2S/c1-3-4-15-26-20(18-25(2)16-13-19-10-8-9-14-23-19)17-24-22(26)29(27,28)21-11-6-5-7-12-21/h8-10,14,17,21H,3-7,11-13,15-16,18H2,1-2H3
• InChIKey: JWSXUWLHCIAFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9432883
• LogD (pH = 7.4): 3.6914017
• Log P: 3.7172415
• 摩尔折射率: 117.1613 cm^3
• 极化性: 46.412178 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.85
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8