1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 610851
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c12n(c(CC(=O)N3CCN(CCS(=O)(=O)C)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C17H24N4O3S/c1-14-4-3-5-21-15(13-18-17(14)21)12-16(22)20-8-6-19(7-9-20)10-11-25(2,23)24/h3-5,13H,6-12H2,1-2H3
• InChIKey: KBQYMRZSBBQBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 8-methyl-3-(2-{4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}-2-oxoethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9229859
• LogD (pH = 7.4): -1.0554637
• Log P: -1.0020581
• 摩尔折射率: 97.8958 cm^3
• 极化性: 37.832375 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.21
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 5