1-{2-[methyl({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]ethyl}piperidin-2-one

• ChemBase编号: 520189
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(nc(nc1N(CCN1C(=O)CCCC1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CCN2CCCCC2=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6O/c1-4-7-14-19-16(13-12-18-22(3)17(13)20-14)21(2)10-11-23-9-6-5-8-15(23)24/h12H,4-11H2,1-3H3
• InChIKey: HELNCKCUKJPGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[methyl({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl})amino]ethyl}piperidin-2-one
• 别名: 1-{2-[methyl(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0541098
• LogD (pH = 7.4): 2.158363
• Log P: 2.1598697
• 摩尔折射率: 106.287 cm^3
• 极化性: 35.754433 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6