ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 61103
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n12c(nc(n1)c1ccncc1)ncc(c2/C=C/N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1/C=C/N(C)C)nc(n2)c1ccncc1
• InChI: InChI=1S/C17H18N6O2/c1-4-25-16(24)13-11-19-17-20-15(12-5-8-18-9-6-12)21-23(17)14(13)7-10-22(2)3/h5-11H,4H2,1-3H3/b10-7+
• InChIKey: UBRQWPJDDUDJTE-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: Ethyl 7-[(E)-2-(dimethylamino)vinyl]-2-pyridin-4-yl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD19103614
• PubChem SID: 162026844
• PubChem CID: 56760884

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.825798
• LogD (pH = 7.4): 2.0889108
• Log P: 2.1976979
• 摩尔折射率: 116.9013 cm^3
• 极化性: 35.51069 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false