1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-amine

• ChemBase编号: 539390
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(C1)N
• Canonical SMILES: NC1CN(C1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C13H20N6/c1-13(2,3)12-16-10-9(5-15-18(10)4)11(17-12)19-6-8(14)7-19/h5,8H,6-7,14H2,1-4H3
• InChIKey: DRDJBACWSDMVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-amine
• IUPAC传统名: 1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}azetidin-3-amine
• 别名: 1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-azetidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0564011
• LogD (pH = 7.4): 0.2286913
• Log P: 2.039168
• 摩尔折射率: 86.6259 cm^3
• 极化性: 28.698387 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -0.72
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 2