6-amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-diol

• ChemBase编号: 108472
• 分子式: C6H13N3O2
• 平均质量: 159.18632
• 单一同位素质量: 159.10077667
• SMILES: CN1C(O)C=C(N)N(C)C1O
• Canonical SMILES: OC1C=C(N)N(C(N1C)O)C
• InChI: InChI=1S/C6H13N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3,5-6,10-11H,7H2,1-2H3
• InChIKey: KJJRBNMVQUJXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-diol
• IUPAC传统名: 6-amino-1,3-dimethyl-2,4-dihydropyrimidine-2,4-diol
• 别名: 4-AMINO-1,3-DIMETHYL-2,6-DIHYDROXYPYRIMIDINE

登记号

• PubChem SID: 162106160
• PubChem CID: 44135365

理论计算性质

• Acid pKa: 11.821939
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38602945
• LogD (pH = 7.4): -0.36297154
• Log P: -0.36265284
• 摩尔折射率: 51.3834 cm^3
• 极化性: 15.89968 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05207477

MP Biomedicals Rare Chemical collection