2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 405217
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: c12n(c(cn1)CC(=O)NCCN(S(=O)(=O)C)C)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H20N4O3S/c1-11-5-4-7-18-12(10-16-14(11)18)9-13(19)15-6-8-17(2)22(3,20)21/h4-5,7,10H,6,8-9H2,1-3H3,(H,15,19)
• InChIKey: XZNIASPJPSUFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.166741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8062769
• LogD (pH = 7.4): -1.0632739
• Log P: -1.0119686
• 摩尔折射率: 84.7729 cm^3
• 极化性: 32.67277 Å^3
• 极化表面积: 83.78 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.92
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5