1-{1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 446665
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12c(nc(nc1N1CCC(N3CC(O)CCC3)CC1)c1cnccc1)n(nc2)C
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C21H27N7O/c1-26-20-18(13-23-26)21(25-19(24-20)15-4-2-8-22-12-15)27-10-6-16(7-11-27)28-9-3-5-17(29)14-28/h2,4,8,12-13,16-17,29H,3,5-7,9-11,14H2,1H3
• InChIKey: IIONQFYRNQCJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885968
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8719963
• LogD (pH = 7.4): -0.35178784
• Log P: 1.5630012
• 摩尔折射率: 134.8569 cm^3
• 极化性: 43.57478 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.43
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3