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

• ChemBase编号: 6302
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: CC(C)(C)n1nc(c2c1ncnc2N)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
• InChI: InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
• InChIKey: FYCOTGCSHZKHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[(3-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 1-(1,1-Dimethylethyl)-3-[(3-methylphenyl)methyl]-1H-Pyrazolo[3,4-d]pyrimidin-4-amine; 3-MB-PP1; 4-Amino-1-tert-butyl-3-(3-methylbenzyl)pyrazolo[3,4-d]pyrimidine

登记号

• CAS号: 956025-83-5
• PubChem SID: 162103369
• PubChem CID: 24865390

理论计算性质

JChem

• Acid pKa: 19.982702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2536979
• LogD (pH = 7.4): 3.1225123
• Log P: 3.162558
• 摩尔折射率: 101.0801 cm^3
• 极化性: 33.74135 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -3.76
• 溶解度: 5.09e-02 g/l

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 130-132°C

安全信息

• 保存条件: -20°C Freezer

详细说明

DrugBank - DB08699

Drug information: experimental

Toronto Research Chemicals - A602960

A highly potent and uniquely specific tyrosine kinase inhibitor of a rationally engineered v-Src tyrosine kinase.

参考文献

• Habelhah, H., et al.: J. Biol. Chem., 276, 18090 (2001)
• Shokat, K., et al.: Drug Discov. Today, 7, 872 (2001)
• Gregan, J., et al.: Mol. Biol. Cell., 14, 3876 (2001)
• Jones, M., et al.: Curr. Biol., 15, 160 (2001)