2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 482953
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(nc(c1)CNC(=O)CC1N(CC(C)(C)C)CCNC1=O)cccc2C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H29N5O2/c1-14-6-5-7-17-23-15(12-25(14)17)11-22-18(26)10-16-19(27)21-8-9-24(16)13-20(2,3)4/h5-7,12,16H,8-11,13H2,1-4H3,(H,21,27)(H,22,26)
• InChIKey: YILLQEHKQAUMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.963472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5229515
• LogD (pH = 7.4): 0.43285814
• Log P: 0.67116106
• 摩尔折射率: 105.3316 cm^3
• 极化性: 40.36558 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -1.91
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6