N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 350416
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(c(nc(n1)CCC)NC(c1c([nH]nc1C)C)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2c(C)n[nH]c2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N7/c1-6-7-13-19-15(12-8-17-23(5)16(12)20-13)18-9(2)14-10(3)21-22-11(14)4/h8-9H,6-7H2,1-5H3,(H,21,22)(H,18,19,20)
• InChIKey: AVOZEKAHLHFRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.009827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.269765
• LogD (pH = 7.4): 2.397681
• Log P: 2.3995726
• 摩尔折射率: 104.7256 cm^3
• 极化性: 34.143017 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.42
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5