N-(2H3)methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide

• ChemBase编号: 160895
• 分子式: C22H18N4OS
• 平均质量: 386.46952
• 单一同位素质量: 386.12013222
• SMILES: c1cccc(c1C(=O)NC)Sc1ccc2c(c1)[nH]nc2/C=C/c1ncccc1
• Canonical SMILES: CNC(=O)c1ccccc1Sc1ccc2c(c1)[nH]nc2/C=C/c1ccccn1
• InChI: InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
• InChIKey: RITAVMQDGBJQJZ-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-(^2H₃)methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide
• IUPAC传统名: N-(^2H₃)methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide
• 别名: N-(Methyl-d3)-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide; AG 013736-d3; Axitinib-d3

登记号

• PubChem SID: 162255030
• PubChem CID: 25213804

理论计算性质

• Acid pKa: 13.477197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1001434
• LogD (pH = 7.4): 4.1482124
• Log P: 4.1488643
• 摩尔折射率: 115.136 cm^3
• 极化性: 44.2671 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A794652

Labelled analogue of Axitinib, a tyrosine kinase inhibitor. Axitinib is used in cancer therapy.

参考文献

• Wasser, K. et al.: Eur. Radiol., 13, 80 (2003)
• ; Park, J. et al.: Clin. Cancer Res., 8, 1172 (2003)
• Bergers, G. et al.: J. Clin. Invest., 111, 1287 (2003)