2-methylpyrimidine-4,5,6-triamine

• ChemBase编号: 178875
• 分子式: C5H9N5
• 平均质量: 139.15846
• 单一同位素质量: 139.08579531
• SMILES: c1(c(nc(nc1N)C)N)N
• Canonical SMILES: Cc1nc(N)c(c(n1)N)N
• InChI: InChI=1S/C5H9N5/c1-2-9-4(7)3(6)5(8)10-2/h6H2,1H3,(H4,7,8,9,10)
• InChIKey: GVAODCNTXLTJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpyrimidine-4,5,6-triamine
• IUPAC传统名: 2-methylpyrimidine-4,5,6-triamine
• 别名: 2-Methyl-4,5,6-pyrimidinetriamine; 4,5,6-Triamino-2-methylpyrimidine

登记号

• CAS号: 89364-18-1
• PubChem SID: 164234785
• PubChem CID: 13008750

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.019296
• LogD (pH = 7.4): -1.8459979
• Log P: -0.5346659
• 摩尔折射率: 42.0749 cm^3
• 极化性: 13.754745 Å^3
• 极化表面积: 103.84 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Methanol
• 外观: Brown Solid
• 熔点: 214-217°C (dec.)

安全信息

• 保存条件: Amber Vial, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T767200

Used in the synthesis of purine nucleosides.

参考文献

• Hawkins, M., et al.: Anal. Biochem., 298, 231 (2001)
• Melguizo, M., et al.: Nucleosides Nucleotides, 17, 175 (2001)