tert-butyl 4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl](2H8)piperazine-1-carboxylate

• ChemBase编号: 162565
• 分子式: C25H30ClN7O3S
• 平均质量: 544.0688
• 单一同位素质量: 543.18193654
• SMILES: c1ccc(c(c1C)NC(=O)c1cnc(s1)Nc1cc(nc(n1)C)N1CCN(CC1)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30ClN7O3S/c1-15-7-6-8-17(26)21(15)31-22(34)18-14-27-23(37-18)30-19-13-20(29-16(2)28-19)32-9-11-33(12-10-32)24(35)36-25(3,4)5/h6-8,13-14H,9-12H2,1-5H3,(H,31,34)(H,27,28,29,30)
• InChIKey: CJIZAWDYZXXVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl](^2H₈)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl](^2H₈)piperazine-1-carboxylate
• 别名: N-(2-Chloro-6-methylphenyl)-2-[[2-methyl-6-(1-(4-boc-piperazinyl-d8))-4-pyrimidinyl]amino]-5-thiazolecarboxamide; N-Boc-N-deshydroxyethyl Dasatinib-d8

登记号

• CAS号: 1263379-04-9
• PubChem SID: 162256700
• PubChem CID: 53311419

理论计算性质

• Acid pKa: 8.476032
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.4148507
• LogD (pH = 7.4): 5.439095
• Log P: 5.541572
• 摩尔折射率: 146.4843 cm^3
• 极化性: 54.06735 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Ethyl Acetate (Sparingly); Methanol
• 外观: White to Off-White Solid
• 熔点: > 243°C (dec.)

安全信息

• 保存条件: Refrigerator