{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 546445
• 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(C(c1ncccc1)C)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-14(16-8-5-6-9-18-16)20(2)13-15-12-19-17(25(4,22)23)21(15)10-7-11-24-3/h5-6,8-9,12,14H,7,10-11,13H2,1-4H3
• InChIKey: DVSLFNGETSQOPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5521412
• LogD (pH = 7.4): 0.6332889
• Log P: 0.63442934
• 摩尔折射率: 98.1429 cm^3
• 极化性: 38.7186 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 0.24
• LOG S: 0.09
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7