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

• ChemBase编号: 342814
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccccn1)C
• InChI: InChI=1S/C17H26N4O2S/c1-4-6-11-21-16(12-19-17(21)24(22,23)5-2)14-20(3)13-15-9-7-8-10-18-15/h7-10,12H,4-6,11,13-14H2,1-3H3
• InChIKey: WSDLXDUBUJYOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8307562
• LogD (pH = 7.4): 1.8848411
• Log P: 1.8855771
• 摩尔折射率: 96.2793 cm^3
• 极化性: 38.010887 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: 1.96
• LOG S: -1.05
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6