6-amino-3-methyl-1-(2-methylpropyl)-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 75732
• 分子式: C9H14N4O3
• 平均质量: 226.23246
• 单一同位素质量: 226.10659033
• SMILES: n1(CC(C)C)c(c(c(=O)n(c1=O)C)N=O)N
• Canonical SMILES: O=Nc1c(N)n(CC(C)C)c(=O)n(c1=O)C
• InChI: InChI=1S/C9H14N4O3/c1-5(2)4-13-7(10)6(11-16)8(14)12(3)9(13)15/h5H,4,10H2,1-3H3
• InChIKey: PXWGPZUKJUEITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-3-methyl-1-(2-methylpropyl)-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-3-methyl-1-(2-methylpropyl)-5-nitrosopyrimidine-2,4-dione
• 别名: 1-Isobutyl-3-methyl-5-nitroso-6-aminouracil; NSC 677521; 6-Amino-1-isobutyl-3-methyl-5-nitroso-2,4-pyrimidinedione

登记号

• CAS号: 54052-67-4
• MDL号: MFCD00091933
• PubChem SID: 162040650
• PubChem CID: 104678

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03571743
• LogD (pH = 7.4): 0.03572433
• Log P: 0.03572442
• 摩尔折射率: 65.9886 cm^3
• 极化性: 21.08073 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ammonia; DMSO; Methanol; warm Acetone
• 外观: Purple Crystals
• 熔点: 217-220°C

详细说明

Toronto Research Chemicals - A611730

A useful synthetic intermediate.

参考文献

• Ali, H., et al.: J. Pharmacol. Exp. Ther., 258, 954 (1991)