2,4-diamino-6-hydroxypyrimidine-5-carbaldehyde

• ChemBase编号: 16682
• 分子式: C5H6N4O2
• 平均质量: 154.12674
• 单一同位素质量: 154.04907545
• SMILES: c1(c(nc(nc1O)N)N)C=O
• Canonical SMILES: O=Cc1c(N)nc(nc1O)N
• InChI: InChI=1S/C5H6N4O2/c6-3-2(1-10)4(11)9-5(7)8-3/h1H,(H5,6,7,8,9,11)
• InChIKey: UARQZTIUTBJHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diamino-6-hydroxypyrimidine-5-carbaldehyde
• IUPAC传统名: 2,4-diamino-6-hydroxypyrimidine-5-carbaldehyde
• 别名: 2,4-diamino-6-hydroxypyrimidine-5-carbaldehyde; 2,4-Diamino-6-hydroxy-pyrimidine-5-carbaldehyde

登记号

• CAS号: 88075-70-1
• MDL号: MFCD03181315
• PubChem SID: 160979989
• PubChem CID: 3150926

理论计算性质

• LogD (pH = 5.5): 0.9677987
• LogD (pH = 7.4): 0.96848553
• Log P: 0.96852165
• 摩尔折射率: 41.261 cm^3
• 极化性: 13.474567 Å^3
• 极化表面积: 115.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.300545
• 质子受体: 6
• 质子供体: 3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false