{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(methylsulfanyl)ethyl]amine

• ChemBase编号: 588129
• 分子式: C19H27ClN4OS
• 平均质量: 394.96188
• 单一同位素质量: 394.15941018
• SMILES: c1(nc2n(c1CNCCSC)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: CSCCNCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H27ClN4OS/c1-26-12-9-21-13-16-18(22-17-8-7-15(20)14-24(16)17)19(25)23-10-5-3-2-4-6-11-23/h7-8,14,21H,2-6,9-13H2,1H3
• InChIKey: KDJAQLUJWGNQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(methylthio)ethanamine

理论计算性质

JChem

• LogD (pH = 5.5): 0.37107843
• LogD (pH = 7.4): 2.0844676
• Log P: 3.0576594
• 摩尔折射率: 110.8364 cm^3
• 极化性: 42.120457 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.2
• LOG S: -4.51
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1