4-{6-[(E)-2-{[3-(2H3)methylphenyl]methylidene}hydrazin-1-yl]-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-yl}morpholine

• ChemBase编号: 160755
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(nc(cc(n1)N/N=C/c1cc(ccc1)C)N1CCOCC1)OCCc1ccccn1
• Canonical SMILES: Cc1cccc(c1)/C=N/Nc1nc(OCCc2ccccn2)nc(c1)N1CCOCC1
• InChI: InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+
• InChIKey: HSKAZIJJKRAJAV-KOEQRZSOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(E)-2-{[3-(^2H₃)methylphenyl]methylidene}hydrazin-1-yl]-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[(E)-2-{[3-(^2H₃)methylphenyl]methylidene}hydrazin-1-yl]-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-yl}morpholine
• 别名: 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one-d5; 4',5,7-Trihydroxyflavone-d5; Pelargidenon 1449-d5; [3,6,8,3’,5’-d5]-Apigenin; Apigenin-d5 (Major)

登记号

• CAS号: 263711-74-6
• PubChem SID: 162254890
• PubChem CID: 71313462

理论计算性质

• Acid pKa: 13.480042
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.5109687
• LogD (pH = 7.4): 4.7957983
• Log P: 4.8153825
• 摩尔折射率: 123.2574 cm^3
• 极化性: 45.116917 Å^3
• 极化表面积: 84.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Ethanol (hot)
• 外观: Pale Yellow Solid
• 熔点: >300°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A726502

The labelled aglucon of apiin and of apigenin-7-glucoside.

参考文献

• Chaumontet, C., et al.: Carcinogenesis, 15, 2325 (1994)
• Sato, F., et al.: Biochem. Biophys. Res. Commun., 204, 578 (1994)
• Kuo, M.L. et al.: Biochem. Biophys. Res. Commun., 212, 767 (1995)