12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-13-one

• ChemBase编号: 254919
• 分子式: C8H6N4O2
• 平均质量: 190.15884
• 单一同位素质量: 190.04907545
• SMILES: c12n3c(ncn3)ncc1CCOC2=O
• Canonical SMILES: O=C1OCCc2c1n1ncnc1nc2
• InChI: InChI=1S/C8H6N4O2/c13-7-6-5(1-2-14-7)3-9-8-10-4-11-12(6)8/h3-4H,1-2H2
• InChIKey: VTFYQBSWPWKVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• IUPAC传统名: 12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• 别名: 6,7-dihydro-9H-pyrano[4,3-e][1,2,4]triazolo[1,5-a]pyrimidin-9-one

登记号

• MDL号: MFCD09863426
• PubChem SID: 164310829
• PubChem CID: 25489752

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.024081308
• LogD (pH = 7.4): -0.02408082
• Log P: -0.024080813
• 摩尔折射率: 58.8173 cm^3
• 极化性: 17.183466 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 271 - 273°C
• 疏水性(logP): 0.0050

产品相关信息

• 纯度: 95%