ethyl 2-[1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)cyclohexyl]acetate

• ChemBase编号: 358721
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(c(nc(n1)C)NC1(CC(=O)OCC)CCCCC1)cnn2C
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H25N5O2/c1-4-24-14(23)10-17(8-6-5-7-9-17)21-15-13-11-18-22(3)16(13)20-12(2)19-15/h11H,4-10H2,1-3H3,(H,19,20,21)
• InChIKey: SLPUTABXWLCFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)cyclohexyl]acetate
• IUPAC传统名: ethyl 2-[1-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)cyclohexyl]acetate
• 别名: ethyl {1-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.022959
• LogD (pH = 7.4): 2.179504
• Log P: 2.181921
• 摩尔折射率: 104.2432 cm^3
• 极化性: 35.318027 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.86
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6