N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline

• ChemBase编号: 3641
• 分子式: C27H29N7
• 平均质量: 451.56606
• 单一同位素质量: 451.24844396
• SMILES: CN1CCN(CC1)c1ccc2[nH]c(nc2c1)c1ccc2[nH]c(nc2c1)c1ccc(cc1)N(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: VMCOQLKKSNQANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline
• IUPAC传统名: N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline
• 别名: 2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole

登记号

• PubChem SID: 46508638; 160967079
• PubChem CID: 448202

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.67146
• LogD (pH = 7.4): 5.413936
• Log P: 5.9541297
• 摩尔折射率: 157.8425 cm^3
• 极化性: 55.009758 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.71
• LOG S: -4.26
• 溶解度: 2.50e-02 g/l

详细说明

DrugBank - DB04011

Drug information: experimental