2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 164429
• 分子式: C16H13Cl2N5OS
• 平均质量: 394.27832
• 单一同位素质量: 393.02178642
• SMILES: c1ccc(c(c1C)NC(=O)c1cnc(s1)Nc1cc(nc(n1)C)Cl)Cl
• Canonical SMILES: Clc1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(n1)C
• InChI: InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)
• InChIKey: LMXUWARKUIELGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamide; 2-((6-Chloro-2-methylpyrimidin-4-yl)amino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

登记号

• CAS号: 302964-08-5
• MDL号: MFCD11045075
• PubChem SID: 162258564
• PubChem CID: 11269410

理论计算性质

• Acid pKa: 7.968491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9055305
• LogD (pH = 7.4): 4.80677
• Log P: 4.907438
• 摩尔折射率: 101.8578 cm^3
• 极化性: 37.139797 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Pale Yellow Solid
• 熔点: 333-335°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C369290

Dasatinib intermediate. A protein tyrosine kinase inhibitor.

参考文献

• Fitzer-Attas, C., et al.: J. Exp. Med., 191, 669 (2000)
• Das, J., et al.: Bioorg. Med. Chem. Lett., 13, 2587 (2000)
• Chen, P., et al.: J. Med. Chem., 47, 4517 (2000)