N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-ylmethyl]benzamide

• ChemBase编号: 166510
• 分子式: C28H29N7O
• 平均质量: 479.57616
• 单一同位素质量: 479.24335858
• SMILES: C1CNCCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCNCC1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
• InChIKey: BQQYXPHRXIZMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-ylmethyl]benzamide
• IUPAC传统名: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-ylmethyl]benzamide
• 别名: N-Desmethyl Gleevec-d8; N-Desmethyl Imatinib-d8

登记号

• PubChem SID: 162260643
• PubChem CID: 44816894

理论计算性质

• Acid pKa: 12.455087
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.7970255
• LogD (pH = 7.4): 2.1510313
• Log P: 3.994625
• 摩尔折射率: 143.6346 cm^3
• 极化性: 55.257645 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Solid
• 熔点: 97-103°C

详细说明

Toronto Research Chemicals - D292047

A deuterated metabolite of Gleevec, a tyrosine kinase inhibitor which is 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)