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

• ChemBase编号: 783942
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(c(nc(n2)C)NC(Cn2cncc2)C(C)(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NC(C(C)(C)C)Cn2ccnc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H25N7/c1-11-14-15(19-12(2)20-16(14)23(6)22-11)21-13(17(3,4)5)9-24-8-7-18-10-24/h7-8,10,13H,9H2,1-6H3,(H,19,20,21)
• InChIKey: KQCHUSJAJBKAGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.234932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5035123
• LogD (pH = 7.4): 2.217257
• Log P: 2.2936454
• 摩尔折射率: 107.3822 cm^3
• 极化性: 35.992 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: 1.92
• LOG S: -3.23
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5