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

• ChemBase编号: 571676
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(n(c(cn1)CN(CCc1ncccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CCc1ccccn1)C
• InChI: InChI=1S/C17H26N4O3S/c1-4-25(22,23)17-19-13-16(21(17)11-12-24-3)14-20(2)10-8-15-7-5-6-9-18-15/h5-7,9,13H,4,8,10-12,14H2,1-3H3
• InChIKey: POQHFMKRAJBFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792175
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.020818971
• LogD (pH = 7.4): 0.7259739
• Log P: 0.7517153
• 摩尔折射率: 98.1486 cm^3
• 极化性: 38.64618 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 0.49
• LOG S: -0.52
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8