4a-hydroxy-6,8-dimethyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase编号: 193785
• 分子式: C7H9N5O3
• 平均质量: 211.17806
• 单一同位素质量: 211.07053917
• SMILES: C12(C(=NNC=N2)N(C(=O)N(C1=O)C)C)O
• Canonical SMILES: O=C1N(C)C2=NNC=NC2(C(=O)N1C)O
• InChI: InChI=1S/C7H9N5O3/c1-11-4-7(15,8-3-9-10-4)5(13)12(2)6(11)14/h3,15H,1-2H3,(H,8,9)
• InChIKey: PFKYMKKJQQXSGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249695
• PubChem CID: 3836441

理论计算性质

• Acid pKa: 8.999096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3266915
• LogD (pH = 7.4): -1.3357245
• Log P: -1.3249161
• 摩尔折射率: 58.3887 cm^3
• 极化性: 18.060574 Å^3
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds