methyl 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetate

• ChemBase编号: 191935
• 分子式: C8H11N3O3
• 平均质量: 197.19124
• 单一同位素质量: 197.08004123
• SMILES: c1(c(=O)[nH]c(nc1C)N)CC(=O)OC
• Canonical SMILES: Cc1nc(N)[nH]c(=O)c1CC(=O)OC
• InChI: InChI=1S/C8H11N3O3/c1-4-5(3-6(12)14-2)7(13)11-8(9)10-4/h3H2,1-2H3,(H3,9,10,11,13)
• InChIKey: FMZPNXDUADVAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetate
• IUPAC传统名: methyl 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate

登记号

• PubChem SID: 164247845
• PubChem CID: 906004

理论计算性质

• Acid pKa: 11.374742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95056266
• LogD (pH = 7.4): -0.9180906
• Log P: -0.9176187
• 摩尔折射率: 49.3602 cm^3
• 极化性: 18.446539 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds