N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 558360
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(c(nc(n2)C)NCCn2c(ncc2)CC)c(nn1C)C
• Canonical SMILES: CCc1nccn1CCNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H21N7/c1-5-12-16-6-8-22(12)9-7-17-14-13-10(2)20-21(4)15(13)19-11(3)18-14/h6,8H,5,7,9H2,1-4H3,(H,17,18,19)
• InChIKey: ZRCODSNHSJOJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.357265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38423347
• LogD (pH = 7.4): 1.2618613
• Log P: 1.4617243
• 摩尔折射率: 98.6373 cm^3
• 极化性: 32.234974 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: 0.95
• LOG S: -2.19
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5