13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile

• ChemBase编号: 256682
• 分子式: C10H6N4O2
• 平均质量: 214.18024
• 单一同位素质量: 214.04907545
• SMILES: n12c(ncc3c1C(=O)OCC3)c(cn2)C#N
• Canonical SMILES: N#Cc1cnn2c1ncc1c2C(=O)OCC1
• InChI: InChI=1S/C10H6N4O2/c11-3-7-5-13-14-8-6(4-12-9(7)14)1-2-16-10(8)15/h4-5H,1-2H2
• InChIKey: GSXPPLSNUYMWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-5-carbonitrile
• IUPAC传统名: 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-5-carbonitrile
• 别名: 9-oxo-6,9-dihydro-7H-pyrano[4,3-e]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

登记号

• MDL号: MFCD11099435
• PubChem SID: 164312592
• PubChem CID: 39869591

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2724341
• LogD (pH = 7.4): 0.2724354
• Log P: 0.2724354
• 摩尔折射率: 64.7076 cm^3
• 极化性: 19.863476 Å^3
• 极化表面积: 80.28 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

• 疏水性(logP): 0.42

产品相关信息

• 纯度: 95%