1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 375904
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCN(CC1)c1nccnc1)c([nH]2)C
• InChI: InChI=1S/C21H25N5O/c1-14-10-15(2)21-18(11-14)17(16(3)24-21)12-20(27)26-8-6-25(7-9-26)19-13-22-4-5-23-19/h4-5,10-11,13,24H,6-9,12H2,1-3H3
• InChIKey: MSABZJOQBHJVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4738145
• LogD (pH = 7.4): 2.4739208
• Log P: 2.4739223
• 摩尔折射率: 107.8481 cm^3
• 极化性: 41.293613 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.45
• LOG S: -3.94
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3