6-tert-butyl-1-methyl-N-[4-(methylamino)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 623766
• 分子式: C15H26N6
• 平均质量: 290.40714
• 单一同位素质量: 290.22189486
• SMILES: c12nc(nc(c1cnn2C)NCCCCNC)C(C)(C)C
• Canonical SMILES: CNCCCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H26N6/c1-15(2,3)14-19-12(17-9-7-6-8-16-4)11-10-18-21(5)13(11)20-14/h10,16H,6-9H2,1-5H3,(H,17,19,20)
• InChIKey: TWKZGXLWXTXMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-[4-(methylamino)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-[4-(methylamino)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: (6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)[4-(methylamino)butyl]amine

理论计算性质

JChem

• Acid pKa: 19.517914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9134019
• LogD (pH = 7.4): -0.49386582
• Log P: 2.4466918
• 摩尔折射率: 98.9745 cm^3
• 极化性: 33.111767 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.68
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 7