N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 324282
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n1n(c2c(c1C)c(ncn2)NCCn1nc(c(c1C)CC)C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H23N7/c1-6-13-10(2)21-23(12(13)4)8-7-17-15-14-11(3)20-22(5)16(14)19-9-18-15/h9H,6-8H2,1-5H3,(H,17,18,19)
• InChIKey: ZTXNGYVKFBWNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.978136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7138916
• LogD (pH = 7.4): 1.5455139
• Log P: 1.5810437
• 摩尔折射率: 115.3806 cm^3
• 极化性: 33.98866 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 2.57
• LOG S: -3.68
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5