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

• ChemBase编号: 1579
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(c2ncnc(c2c(n1)c1ccc(cc1)C)N)C(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C
• InChI: InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
• InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-(1,1-Dimethylethyl)-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine; AGL 1872; PP1; 4-Amino-1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidine; PP1; 1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine; 4-Amino-5-(methylphenyl)-7-(t-butyl)pyrazolo-(3,4-d)pyrimidine; PP1

登记号

• CAS号: 172889-26-8
• MDL号: MFCD01076570
• PubChem SID: 160965036; 46508473
• PubChem CID: 1400

理论计算性质

JChem

• Acid pKa: 19.693546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1727448
• LogD (pH = 7.4): 3.170406
• Log P: 3.2299237
• 摩尔折射率: 96.5309 cm^3
• 极化性: 33.36805 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -3.47
• 溶解度: 9.53e-02 g/l

分子性质

理化性质

• 溶解度: Chloroform; DMSO: >20 mg/mL; Ethyl Acetate
• 外观: Off-White to Grey Solid; white to off-white powder
• 熔点: 205-207°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: room temp

药理学性质

• 作用靶点: Src

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C16H19N5

详细说明

DrugBank - DB01809

Drug information: experimental

Sigma Aldrich - P0040

Biochem/physiol Actions
PP1 is a potent and selective Src family protein tyrosine kinase inhibitor.

Toronto Research Chemicals - A602980

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

参考文献

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• Regan, J., et al.: J. Med. Chem., 45, 2994 (1995)
• Bain, J., et al.: Biochem. J., 2003, 371, 199 (1995)
• Bhat, R., et al.: J. Biol. Chem., 278, 45937 (1995)
• Wilhelm, S., et al.: Cancer Res., 64, 7099