1-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-one

• ChemBase编号: 492673
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1n(c2c(c1C)c(ncn2)NCCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C14H20N6O/c1-10-12-13(16-9-17-14(12)19(2)18-10)15-6-8-20-7-4-3-5-11(20)21/h9H,3-8H2,1-2H3,(H,15,16,17)
• InChIKey: PWMFVBVQLIWLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-one
• 别名: 1-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 18.271574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88673246
• LogD (pH = 7.4): -0.056017827
• Log P: -0.020348236
• 摩尔折射率: 92.7914 cm^3
• 极化性: 30.241652 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.86
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4