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

• ChemBase编号: 578468
• 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(Cc1ncccc1C)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C17H26N4O3S/c1-14-7-5-8-18-16(14)13-20(2)12-15-11-19-17(25(4,22)23)21(15)9-6-10-24-3/h5,7-8,11H,6,9-10,12-13H2,1-4H3
• InChIKey: ZZPJOMCHDYOIFN-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)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine

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): 0.476122
• LogD (pH = 7.4): 0.577619
• Log P: 0.5790865
• 摩尔折射率: 98.6902 cm^3
• 极化性: 38.644123 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: 0.38
• LOG S: -0.08
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7