2-(1-methyl-4-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 349727
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(ncc(c1)c1nc(N2CC(N(CC2)C)CCO)ncc1)c1c(C)cccc1
• Canonical SMILES: OCCC1CN(CCN1C)c1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H26N6O/c1-16-5-3-4-6-20(16)27-14-17(13-23-27)19-7-9-22-21(24-19)26-11-10-25(2)18(15-26)8-12-28/h3-7,9,13-14,18,28H,8,10-12,15H2,1-2H3
• InChIKey: GYQSIWIWFSPDEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6761258
• LogD (pH = 7.4): 2.3443139
• Log P: 2.7456253
• 摩尔折射率: 112.142 cm^3
• 极化性: 43.807228 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 2.3
• LOG S: -2.92
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5