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

• ChemBase编号: 528688
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(CN(c3nc(N4CC(O)CCC4)ccn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C16H22N6O2/c23-7-6-22-14-11-21(9-12(14)8-18-22)16-17-4-3-15(19-16)20-5-1-2-13(24)10-20/h3-4,8,13,23-24H,1-2,5-7,9-11H2
• InChIKey: VODKEQYWGXIXFK-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-3-ol
• IUPAC传统名: 1-{2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.756364
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.64432365
• LogD (pH = 7.4): 0.35636827
• Log P: 0.44798884
• 摩尔折射率: 103.5829 cm^3
• 极化性: 33.539093 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: -0.4
• LOG S: -2.58
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4