(2S,3S,4S,5R,6R)-6-(2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 165422
• 分子式: C28H34ClN7O8S
• 平均质量: 664.12966
• 单一同位素质量: 663.18780976
• SMILES: c1ccc(c(c1C)NC(=O)c1cnc(s1)Nc1cc(nc(n1)C)N1CCN(CC1)CCO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)Cl
• Canonical SMILES: Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC1)CCO[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C28H34ClN7O8S/c1-14-4-3-5-16(29)20(14)34-25(40)17-13-30-28(45-17)33-18-12-19(32-15(2)31-18)36-8-6-35(7-9-36)10-11-43-27-23(39)21(37)22(38)24(44-27)26(41)42/h3-5,12-13,21-24,27,37-39H,6-11H2,1-2H3,(H,34,40)(H,41,42)(H,30,31,32,33)/t21-,22-,23+,24-,27+/m0/s1
• InChIKey: VISODKZTPPZNOJ-RTCYWULBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-6-(2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6R)-6-(2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}ethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: Dasatinib β-D-Glucuronide

登记号

• PubChem SID: 162259555
• PubChem CID: 71315192

理论计算性质

• Acid pKa: 3.1648414
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -0.9925886
• LogD (pH = 7.4): -0.75627196
• Log P: -0.58568645
• 摩尔折射率: 165.3569 cm^3
• 极化性: 62.464207 Å^3
• 极化表面积: 202.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Brownish Yellow Solid
• 熔点: >180°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere