2-[1-(2,2-dimethylpropyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 473468
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(CN2CC(N(CC(C)(C)C)CC2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H31N5O/c1-20(2,3)16-24-12-11-23(14-17(24)7-13-26)15-18-6-4-10-25(18)19-21-8-5-9-22-19/h4-6,8-10,17,26H,7,11-16H2,1-3H3
• InChIKey: RSFHXDGQDKHKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(2,2-dimethylpropyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70911056
• LogD (pH = 7.4): 0.91978294
• Log P: 2.4504864
• 摩尔折射率: 115.8612 cm^3
• 极化性: 40.89929 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -1.62
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7