N,N-dimethyl-2-{N-methyl-1-[3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)phenyl]formamido}acetamide

• ChemBase编号: 324691
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)N(CC(=O)N(C)C)C)ccc1
• Canonical SMILES: CN(C(=O)CN(C(=O)c1cccc(c1)Nc1ncnc2c1cnn2C)C)C
• InChI: InChI=1S/C18H21N7O2/c1-23(2)15(26)10-24(3)18(27)12-6-5-7-13(8-12)22-16-14-9-21-25(4)17(14)20-11-19-16/h5-9,11H,10H2,1-4H3,(H,19,20,22)
• InChIKey: LTLHYXNRJNJEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{N-methyl-1-[3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)phenyl]formamido}acetamide
• IUPAC传统名: N,N-dimethyl-2-{N-methyl-1-[3-({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)phenyl]formamido}acetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.711453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.075645305
• LogD (pH = 7.4): 0.3066918
• Log P: 0.314704
• 摩尔折射率: 113.2777 cm^3
• 极化性: 37.959263 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.5
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5