N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 741748
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1n2c(nc1)c(ccc2)C)C)C)c1ncccc1
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C21H22N6O/c1-14-7-6-10-26-17(12-23-21(14)26)11-20(28)25-15(2)18-13-24-27(16(18)3)19-8-4-5-9-22-19/h4-10,12-13,15H,11H2,1-3H3,(H,25,28)
• InChIKey: CLCJKLIMBNLSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.062333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2562331
• LogD (pH = 7.4): 1.9993602
• Log P: 2.0506668
• 摩尔折射率: 109.581 cm^3
• 极化性: 40.485638 Å^3
• 极化表面积: 77.11 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: 2.16
• LOG S: -3.77
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5