6-tert-butyl-N-[2-(dimethylamino)pentyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 759000
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: c12nc(nc(c1cnn2C)NCC(N(C)C)CCC)C(C)(C)C
• Canonical SMILES: CCCC(N(C)C)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H30N6/c1-8-9-12(22(5)6)10-18-14-13-11-19-23(7)15(13)21-16(20-14)17(2,3)4/h11-12H,8-10H2,1-7H3,(H,18,20,21)
• InChIKey: MPYUMLWVHRENII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-[2-(dimethylamino)pentyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-[2-(dimethylamino)pentyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: (6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)[2-(dimethylamino)pentyl]amine

理论计算性质

JChem

• Acid pKa: 18.416985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24324065
• LogD (pH = 7.4): 1.7911491
• Log P: 3.629991
• 摩尔折射率: 108.303 cm^3
• 极化性: 36.79834 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.79
• LOG S: -2.9
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7