5-(1-benzofuran-2-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 387063
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(c1nncc(n1)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H20N6O2/c1-28(10-9-21-24-16-8-7-15(29-2)12-17(16)25-21)22-26-18(13-23-27-22)20-11-14-5-3-4-6-19(14)30-20/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)
• InChIKey: LZFQFPVNJIIMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzofuran-2-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(1-benzofuran-2-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(1-benzofuran-2-yl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.760938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2201886
• LogD (pH = 7.4): 3.08145
• Log P: 3.1322348
• 摩尔折射率: 114.4557 cm^3
• 极化性: 46.049328 Å^3
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.66
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 5