2-[1-(2-methylpropyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 525039
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(N(CC1)CC(C)C)CCO)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H31N5O/c1-13(2)11-22-7-8-23(12-17(22)6-9-25)18-10-14(3)20-19-15(4)16(5)21-24(18)19/h10,13,17,25H,6-9,11-12H2,1-5H3
• InChIKey: OUCUZPMEDIZMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-isobutyl-4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Log P: 2.1475167
• 摩尔折射率: 112.3019 cm^3
• 极化性: 38.639122 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.921741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78688693
• LogD (pH = 7.4): 0.9503023

Provided by Chembridge

• Log P: 2.61
• LOG S: -2.94
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1