3-azido-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase编号: 188233
• 分子式: C5H2N8O2
• 平均质量: 206.12178
• 单一同位素质量: 206.03007134
• SMILES: c12[nH]c(=O)[nH]c(=O)c1nnc(n2)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1nnc2c(n1)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C5H2N8O2/c6-13-12-4-7-2-1(10-11-4)3(14)9-5(15)8-2/h(H2,7,8,9,11,14,15)
• InChIKey: WJMSXCBINKZKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-azido-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC传统名: 3-azido-5H,7H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

登记号

• PubChem SID: 164244143
• PubChem CID: 6415897

理论计算性质

• Acid pKa: 8.506946
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4586629
• LogD (pH = 7.4): 0.4267958
• Log P: 0.5731307
• 摩尔折射率: 50.4788 cm^3
• 极化性: 15.541894 Å^3
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds