2-{5-[6-(piperidin-1-yl)pyrimidin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 839085
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(CN(c3cc(N4CCCCC4)ncn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C16H22N6O/c23-7-6-22-14-11-21(10-13(14)9-19-22)16-8-15(17-12-18-16)20-4-2-1-3-5-20/h8-9,12,23H,1-7,10-11H2
• InChIKey: LABAYANXXPMNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-(piperidin-1-yl)pyrimidin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[6-(piperidin-1-yl)pyrimidin-4-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-(6-piperidin-1-ylpyrimidin-4-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19094351
• LogD (pH = 7.4): 1.3402642
• Log P: 1.438564
• 摩尔折射率: 102.5889 cm^3
• 极化性: 32.882668 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.88
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4