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

• ChemBase编号: 328787
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(CN(c3nc(N4CCC(CC4)O)ccn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C16H22N6O2/c23-8-7-22-14-11-21(10-12(14)9-18-22)16-17-4-1-15(19-16)20-5-2-13(24)3-6-20/h1,4,9,13,23-24H,2-3,5-8,10-11H2
• InChIKey: QPJXLTFHUCTVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.971801
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1136322
• LogD (pH = 7.4): -0.10519442
• Log P: -0.009414094
• 摩尔折射率: 103.8037 cm^3
• 极化性: 33.539143 Å^3
• 极化表面积: 90.54 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.76
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4