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

• ChemBase编号: 123267
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c1(c(cnc2n1ncn2)C(=O)OC)/C=C/N(C)C
• Canonical SMILES: COC(=O)c1cnc2n(c1/C=C/N(C)C)ncn2
• InChI: InChI=1S/C11H13N5O2/c1-15(2)5-4-9-8(10(17)18-3)6-12-11-13-7-14-16(9)11/h4-7H,1-3H3/b5-4+
• InChIKey: OSJISBXNOUSEQZ-SNAWJCMRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217620
• PubChem CID: 39000068

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90608716
• LogD (pH = 7.4): 0.35275772
• Log P: 0.4607677
• 摩尔折射率: 78.8985 cm^3
• 极化性: 24.339268 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true