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

• ChemBase编号: 186179
• 分子式: C7H9N7O2
• 平均质量: 223.19206
• 单一同位素质量: 223.08177256
• SMILES: n1(c(=O)n(c(=O)c2c1nc(nn2)NN)C)C
• Canonical SMILES: NNc1nnc2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H9N7O2/c1-13-4-3(5(15)14(2)7(13)16)11-12-6(9-4)10-8/h8H2,1-2H3,(H,9,10,12)
• InChIKey: TYKZZOGNUXTXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242089
• PubChem CID: 6406474

理论计算性质

• Acid pKa: -1.6876601
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.326175
• LogD (pH = 7.4): -1.3255197
• Log P: -1.0178541
• 摩尔折射率: 57.9105 cm^3
• 极化性: 19.311333 Å^3
• 极化表面积: 117.34 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