1-(1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 610680
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(c(nc(n2)C)N2CCC(CC2)C(O)CC)c(nn1C)C
• Canonical SMILES: CCC(C1CCN(CC1)c1nc(C)nc2c1c(C)nn2C)O
• InChI: InChI=1S/C16H25N5O/c1-5-13(22)12-6-8-21(9-7-12)16-14-10(2)19-20(4)15(14)17-11(3)18-16/h12-13,22H,5-9H2,1-4H3
• InChIKey: BDFGEDYEHSOUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)propan-1-ol
• 别名: 1-[1-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9408472
• LogD (pH = 7.4): 2.0479405
• Log P: 2.049493
• 摩尔折射率: 99.3491 cm^3
• 极化性: 33.239365 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.86
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3