2-{[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino}-2-(hydroxymethyl)propane-1,3-diol

• ChemBase编号: 57636
• 分子式: C11H17N7O3
• 平均质量: 295.29778
• 单一同位素质量: 295.13928744
• SMILES: c1(cc(nn1c1nnc(nn1)NC(CO)(CO)CO)C)C
• Canonical SMILES: OCC(Nc1nnc(nn1)n1nc(cc1C)C)(CO)CO
• InChI: InChI=1S/C11H17N7O3/c1-7-3-8(2)18(17-7)10-15-13-9(14-16-10)12-11(4-19,5-20)6-21/h3,19-21H,4-6H2,1-2H3,(H,12,13,14)
• InChIKey: CBQGCPDUZWSTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino}-2-(hydroxymethyl)propane-1,3-diol
• IUPAC传统名: 2-{[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]amino}-2-(hydroxymethyl)propane-1,3-diol
• 别名: 2-{[6-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetra zin-3-yl]amino}-2-(hydroxymethyl)propane-1,3-diol

登记号

• MDL号: MFCD13248703
• PubChem SID: 162062399
• PubChem CID: 46318264

理论计算性质

• Acid pKa: 9.1832485
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -2.238271
• LogD (pH = 7.4): -2.2443862
• Log P: -2.2376401
• 摩尔折射率: 80.0524 cm^3
• 极化性: 27.301346 Å^3
• 极化表面积: 142.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false