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

• ChemBase编号: 610586
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12n(c(CC(=O)N3CCN(C(=O)c4sccc4)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccs1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H20N4O2S/c1-14-4-2-6-23-15(13-20-18(14)23)12-17(24)21-7-9-22(10-8-21)19(25)16-5-3-11-26-16/h2-6,11,13H,7-10,12H2,1H3
• InChIKey: PQJRPABYKTXZHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51792634
• LogD (pH = 7.4): 1.260903
• Log P: 1.3121995
• 摩尔折射率: 101.66 cm^3
• 极化性: 37.705505 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3