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

• ChemBase编号: 686066
• 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(Cc1ncccc1C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C22H34N4O2S/c1-4-5-14-26-19(16-25(3)17-21-18(2)10-9-13-23-21)15-24-22(26)29(27,28)20-11-7-6-8-12-20/h9-10,13,15,20H,4-8,11-12,14,16-17H2,1-3H3
• InChIKey: RBOYULPGRGFAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8909497
• LogD (pH = 7.4): 3.992187
• Log P: 3.9936502
• 摩尔折射率: 117.5031 cm^3
• 极化性: 46.409855 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.62
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7