4-{[4-methyl(2H8)piperazin-1-yl]methyl}-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide; methanesulfonic acid

• ChemBase编号: 169639
• 分子式: C30H35N7O4S
• 平均质量: 589.7084
• 单一同位素质量: 589.24712364
• SMILES: C1CN(CCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)C.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)
• InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl(^2H₈)piperazin-1-yl]methyl}-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide; methanesulfonic acid
• IUPAC传统名: 4-{[4-methyl(^2H₈)piperazin-1-yl]methyl}-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide; methanesulfonic acid
• 别名: 4-[(4-Methyl-1-piperazinyl-d8)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide Methanesulfonate; CGP 57148B-d8; Gleevac-d8; Glivec-d8; Imatinib-d8 Mesilate; Imatinib-d8 Mesylate; STI 571-d8; Gleevec-d8 Mesylate (Imatinib-d8 Mesylate)

登记号

• PubChem SID: 162263771
• PubChem CID: 71317077

理论计算性质

• Acid pKa: 12.454878
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6563946
• LogD (pH = 7.4): 3.4515045
• Log P: 4.377673
• 摩尔折射率: 148.9293 cm^3
• 极化性: 57.10315 Å^3
• 极化表面积: 86.28 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: Chloroform; DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 148-150°C

安全信息

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

详细说明

Toronto Research Chemicals - G407002

A deuterated tyrosine kinase inhibitor. Highly specific for BCR-ABL, the enzyme associated with chronic myelogenous leukemia (CML) and certain forms of acute lymphoblastic leukemia (ALL).

参考文献

• Schindler, T., et al.: Science, 289, 1938 (2000)
• Drucker, B.J., et al.: N. Engl. J. Med., 344, 1031 (2000)