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

• ChemBase编号: 684266
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(c(nc(n1)CC)NC(Cn1cncc1)C(C)(C)C)cnn2C
• Canonical SMILES: CCc1nc(NC(C(C)(C)C)Cn2cncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N7/c1-6-14-21-15(12-9-19-23(5)16(12)22-14)20-13(17(2,3)4)10-24-8-7-18-11-24/h7-9,11,13H,6,10H2,1-5H3,(H,20,21,22)
• InChIKey: BUVQGHKHXNCDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.306019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9512595
• LogD (pH = 7.4): 2.6654887
• Log P: 2.7418876
• 摩尔折射率: 107.4176 cm^3
• 极化性: 36.07154 Å^3
• 极化表面积: 73.45 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: 1.99
• LOG S: -3.29
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6