1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 573626
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(c(CC(=O)N3CCN(c4cc(nc(c4)C)C)CC3)cn1)cccc2C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H25N5O/c1-15-5-4-6-26-19(14-22-21(15)26)13-20(27)25-9-7-24(8-10-25)18-11-16(2)23-17(3)12-18/h4-6,11-12,14H,7-10,13H2,1-3H3
• InChIKey: PZKYRBVOADQTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}-8-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4512392
• LogD (pH = 7.4): -0.40893275
• Log P: 1.2544374
• 摩尔折射率: 107.353 cm^3
• 极化性: 39.936672 Å^3
• 极化表面积: 53.74 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: 2.16
• LOG S: -3.69
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3