2-amino-5-methylpyrimidin-4-ol

• ChemBase编号: 143757
• 分子式: C5H7N3O
• 平均质量: 125.12858
• 单一同位素质量: 125.05891186
• SMILES: Cc1cnc(nc1O)N
• Canonical SMILES: Nc1ncc(c(n1)O)C
• InChI: InChI=1S/C5H7N3O/c1-3-2-7-5(6)8-4(3)9/h2H,1H3,(H3,6,7,8,9)
• InChIKey: YKUFMYSNUQLIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methylpyrimidin-4-ol
• IUPAC传统名: 2-amino-5-methylpyrimidin-4-ol
• 别名: 2-Amino-5-methyl-4-pyrimidinol; 2-amino-5-methyl-4-pyrimidinol

登记号

• CAS号: 15981-91-6
• MDL号: MFCD09754456
• PubChem SID: 162237974
• PubChem CID: 85221

理论计算性质

• Acid pKa: 12.697937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70380193
• LogD (pH = 7.4): 0.7039056
• Log P: 0.7039091
• 摩尔折射率: 34.7043 cm^3
• 极化性: 12.093914 Å^3
• 极化表面积: 72.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H7N3O

详细说明

Sigma Aldrich - CBR00408

Other Notes
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