13-chloro-12-(2-chloroethyl)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 121459
• 分子式: C15H11Cl2N3
• 平均质量: 304.17394
• 单一同位素质量: 303.03300273
• SMILES: n12c(c(c(c(c1Cl)CCCl)C)C#N)nc1c2cccc1
• Canonical SMILES: ClCCc1c(C)c(C#N)c2n(c1Cl)c1ccccc1n2
• InChI: InChI=1S/C15H11Cl2N3/c1-9-10(6-7-16)14(17)20-13-5-3-2-4-12(13)19-15(20)11(9)8-18/h2-5H,6-7H2,1H3
• InChIKey: FUFPNFLKYVGOQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-12-(2-chloroethyl)-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 13-chloro-12-(2-chloroethyl)-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: NSC-649900; 1-chloro-2-(2-chloroethyl)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

登记号

• PubChem SID: 162215812
• PubChem CID: 373493

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6669834
• LogD (pH = 7.4): 3.727914
• Log P: 3.7287538
• 摩尔折射率: 82.0827 cm^3
• 极化性: 31.70371 Å^3
• 极化表面积: 41.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

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)