6-methyl-5-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 707577
• 分子式: C14H16N2O5
• 平均质量: 292.28724
• 单一同位素质量: 292.10592162
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H16N2O5/c1-7-10(13(17)16-14(18)15-7)8-5-6-9(19-2)12(21-4)11(8)20-3/h5-6H,1-4H3,(H2,15,16,17,18)
• InChIKey: RQTCZUZHGSRALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(2,3,4-trimethoxyphenyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-(2,3,4-trimethoxyphenyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.895794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54183847
• LogD (pH = 7.4): 0.540487
• Log P: 0.5418557
• 摩尔折射率: 75.6301 cm^3
• 极化性: 28.684355 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.64
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 4