2-(3-acetyl-7-ethyl-1H-indol-1-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 539431
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(cn(c2c1cccc2CC)CC(=O)N1CCN(c2ncccn2)CC1)C(=O)C
• Canonical SMILES: CCc1cccc2c1n(CC(=O)N1CCN(CC1)c1ncccn1)cc2C(=O)C
• InChI: InChI=1S/C22H25N5O2/c1-3-17-6-4-7-18-19(16(2)28)14-27(21(17)18)15-20(29)25-10-12-26(13-11-25)22-23-8-5-9-24-22/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: CWOHAXUEXGLORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-7-ethyl-1H-indol-1-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-acetyl-7-ethylindol-1-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(7-ethyl-1-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.821277
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4211102
• LogD (pH = 7.4): 2.423203
• Log P: 2.4232297
• 摩尔折射率: 112.9453 cm^3
• 极化性: 43.349827 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.2
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4