1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperidin-3-ol

• ChemBase编号: 700108
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C14H21N5O/c1-4-14(20)6-5-7-19(8-14)13-11-10(2)17-18(3)12(11)15-9-16-13/h9,20H,4-8H2,1-3H3
• InChIKey: PRYFKVXMSCPRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperidin-3-ol
• IUPAC传统名: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperidin-3-ol
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-ethylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.402925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51488864
• LogD (pH = 7.4): 1.2497411
• Log P: 1.2763686
• 摩尔折射率: 89.9053 cm^3
• 极化性: 29.639273 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -3.11
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2