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

• ChemBase编号: 862312
• 分子式: C21H34N4O2S
• 平均质量: 406.58526
• 单一同位素质量: 406.24024735
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1ccccn1)C
• InChI: InChI=1S/C21H34N4O2S/c1-5-6-13-25-20(17-24(4)16-19-11-7-8-12-22-19)15-23-21(25)28(26,27)14-9-10-18(2)3/h7-8,11-12,15,18H,5-6,9-10,13-14,16-17H2,1-4H3
• InChIKey: VHGIZJIPWCUOEJ-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5294447
• LogD (pH = 7.4): 3.58352
• Log P: 3.584256
• 摩尔折射率: 114.5539 cm^3
• 极化性: 45.373024 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: 3.95
• LOG S: -2.78
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9