N,N-dimethyl-2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-phenylacetamide

• ChemBase编号: 865591
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(c(nc(n1)CCC)NC(C(=O)N(C)C)c1ccccc1)cnn2C
• Canonical SMILES: CCCc1nc(NC(C(=O)N(C)C)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H24N6O/c1-5-9-15-21-17(14-12-20-25(4)18(14)22-15)23-16(19(26)24(2)3)13-10-7-6-8-11-13/h6-8,10-12,16H,5,9H2,1-4H3,(H,21,22,23)
• InChIKey: LBWHXVNCKKFHFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.59655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5954275
• LogD (pH = 7.4): 2.7013042
• Log P: 2.7028375
• 摩尔折射率: 114.3237 cm^3
• 极化性: 38.700043 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6