5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 166809
• 分子式: C6H10N4O2
• 平均质量: 170.1692
• 单一同位素质量: 170.08037558
• SMILES: n1(c(=O)n(c(c(c1=O)N)N)C)C
• Canonical SMILES: Nc1n(C)c(=O)n(c(=O)c1N)C
• InChI: InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3
• InChIKey: BGQNOPFTJROKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5,6-diamino-1,3-dimethylpyrimidine-2,4-dione
• 别名: 5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 4,5-Diamino-1,3-dimethyl-2,6-dioxotetrahydropyrimidine; 4,5-Diamino-1,3-dimethylpyrimidine-2,6-dione; NSC 15493; 5,6-Diamino-1,3-dimethyl Uracil; 5,6-diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

登记号

• CAS号: 5440-00-6
• MDL号: MFCD00006551
• PubChem SID: 162260942
• PubChem CID: 79501

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7935634
• LogD (pH = 7.4): -1.7931488
• Log P: -1.7931435
• 摩尔折射率: 52.3236 cm^3
• 极化性: 15.628333 Å^3
• 极化表面积: 92.66 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; Methanol
• 外观: Pale Brown Solid
• 熔点: 193-194°C; 210 - 214°C
• 疏水性(logP): -1.698

产品相关信息

• 纯度: 95%