9-[(4-fluorophenyl)amino]-10,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),2,8,11,13,15-hexaene-2-carbonitrile

• ChemBase编号: 179828
• 分子式: C22H17FN4
• 平均质量: 356.3955832
• 单一同位素质量: 356.14372478
• SMILES: n12c(c(c3c(c1Nc1ccc(F)cc1)CCCC3)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c2CCCCc2c(n2c1nc1c2cccc1)Nc1ccc(cc1)F
• InChI: InChI=1S/C22H17FN4/c23-14-9-11-15(12-10-14)25-21-17-6-2-1-5-16(17)18(13-24)22-26-19-7-3-4-8-20(19)27(21)22/h3-4,7-12,25H,1-2,5-6H2
• InChIKey: WSRXXOKBOGAAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-fluorophenyl)amino]-10,17-diazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),2,8,11,13,15-hexaene-2-carbonitrile
• IUPAC传统名: 9-[(4-fluorophenyl)amino]-10,17-diazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),2,8,11,13,15-hexaene-2-carbonitrile
• 别名: NSC-682011

登记号

• PubChem SID: 164235738
• PubChem CID: 387851

理论计算性质

• Log P: 5.1445465
• 摩尔折射率: 103.0518 cm^3
• 极化性: 39.49723 Å^3
• 极化表面积: 53.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• Acid pKa: 19.073092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.060788
• LogD (pH = 7.4): 5.143376

分子性质

产品相关信息

• 应用领域: Cytostatic

参考文献

• E Badawey and T Kappe Benzimidazole condensed ring system. IX. Potential antineoplastics. New synthesis of some pyrido(1,2-a) benzimidazoles and related derivatives.
• Eur.J.Med.Chem. (30, No. 4, 327-32, 1995)