3-[(E)-2-[(4-hydroxyphenyl)methylidene]hydrazin-1-yl]-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase编号: 187448
• 分子式: C12H9N7O3
• 平均质量: 299.24496
• 单一同位素质量: 299.07668718
• SMILES: c12[nH]c(=O)[nH]c(=O)c1nnc(n2)N/N=C/c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/C=N/Nc1nnc2c(n1)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C12H9N7O3/c20-7-3-1-6(2-4-7)5-13-18-11-14-9-8(17-19-11)10(21)16-12(22)15-9/h1-5,20H,(H3,14,15,16,18,19,21,22)/b13-5+
• InChIKey: IBKRVZMRMWVJKF-WLRTZDKTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(E)-2-[(4-hydroxyphenyl)methylidene]hydrazin-1-yl]-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC传统名: 3-[(E)-2-[(4-hydroxyphenyl)methylidene]hydrazin-1-yl]-5H,7H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

登记号

• PubChem SID: 164243358
• PubChem CID: 5344992

理论计算性质

• Acid pKa: 8.110874
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.6658612
• LogD (pH = 7.4): 1.591094
• Log P: 1.6765628
• 摩尔折射率: 80.4938 cm^3
• 极化性: 26.90999 Å^3
• 极化表面积: 141.49 Å^2
• 可自由旋转的化学键: 3
• 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