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

• ChemBase编号: 335630
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(n(c(cn1)CN(Cc1ncc(cc1)CC)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C18H28N4O3S/c1-5-15-7-8-16(19-11-15)13-21(2)14-17-12-20-18(26(4,23)24)22(17)9-6-10-25-3/h7-8,11-12H,5-6,9-10,13-14H2,1-4H3
• InChIKey: IIMSPKDXRLSQMH-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.9347196
• LogD (pH = 7.4): 1.0224093
• Log P: 1.0236552
• 摩尔折射率: 103.2912 cm^3
• 极化性: 40.47994 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: 0.96
• LOG S: -0.68
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7