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

• ChemBase编号: 60969
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c(c(nc2n1ncn2)C)C(=O)OCC)/C=C/N(C)C
• Canonical SMILES: CCOC(=O)c1c(C)nc2n(c1/C=C/N(C)C)ncn2
• InChI: InChI=1S/C13H17N5O2/c1-5-20-12(19)11-9(2)16-13-14-8-15-18(13)10(11)6-7-17(3)4/h6-8H,5H2,1-4H3/b7-6+
• InChIKey: WMVHXDOGEFNCKK-VOTSOKGWSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103577
• PubChem SID: 162026710
• PubChem CID: 56760856

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4617133
• LogD (pH = 7.4): 0.8303789
• Log P: 0.9489458
• 摩尔折射率: 88.2386 cm^3
• 极化性: 27.92632 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 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