[(4-hydroxypyrimidin-2-yl)methyl]amino 2,2-dimethylpropanoate

• ChemBase编号: 801377
• 分子式: C10H15N3O3
• 平均质量: 225.2444
• 单一同位素质量: 225.11134136
• SMILES: c1c(nc(nc1)CNOC(=O)C(C)(C)C)O
• Canonical SMILES: Oc1ccnc(n1)CNOC(=O)C(C)(C)C
• InChI: InChI=1S/C10H15N3O3/c1-10(2,3)9(15)16-12-6-7-11-5-4-8(14)13-7/h4-5,12H,6H2,1-3H3,(H,11,13,14)
• InChIKey: QCBODNPXBDAYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-hydroxypyrimidin-2-yl)methyl]amino 2,2-dimethylpropanoate
• IUPAC传统名: [(4-hydroxypyrimidin-2-yl)methyl]amino 2,2-dimethylpropanoate
• 别名: 2-(([(2,2-DIMETHYLPROPANOYL)OXY]AMINO)METHYL)PYRIMIDIN-4-OL

理论计算性质

• Acid pKa: 11.699099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1242223
• LogD (pH = 7.4): 2.1242428
• Log P: 2.1242645
• 摩尔折射率: 68.1121 cm^3
• 极化性: 22.535772 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%