methyl 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 254327
• 分子式: C7H8N2O4
• 平均质量: 184.14942
• 单一同位素质量: 184.04840675
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O4/c1-3-4(6(11)13-2)5(10)9-7(12)8-3/h1-2H3,(H2,8,9,10,12)
• InChIKey: WMENLTSMANJRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-carboxylate
• 别名: methyl 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• MDL号: MFCD00466662
• PubChem SID: 164310237
• PubChem CID: 28818763

理论计算性质

• Acid pKa: 9.401912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6868016
• LogD (pH = 7.4): -0.691001
• Log P: -0.6867478
• 摩尔折射率: 42.6318 cm^3
• 极化性: 16.03608 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.024

产品相关信息

• 纯度: 95%