[3-(methylsulfanyl)propyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 494351
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc2n(c1CNCCCSC)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CSCCCNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N4O2S/c1-24-12-4-6-18-13-14-16(17(22)20-8-10-23-11-9-20)19-15-5-2-3-7-21(14)15/h2-3,5,7,18H,4,6,8-13H2,1H3
• InChIKey: LLOBLIJVDZPXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(methylsulfanyl)propyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [3-(methylsulfanyl)propyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 3-(methylthio)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2184882
• LogD (pH = 7.4): -0.6224671
• Log P: 0.711478
• 摩尔折射率: 98.4735 cm^3
• 极化性: 37.256104 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.92
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6