6-amino-2,4-dioxo-1-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase编号: 122454
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)CCc1ccccc1
• Canonical SMILES: O=Cc1c(=O)[nH]c(=O)n(c1N)CCc1ccccc1
• InChI: InChI=1S/C13H13N3O3/c14-11-10(8-17)12(18)15-13(19)16(11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H,15,18,19)
• InChIKey: SWCKHMLRNFNHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2,4-dioxo-1-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC传统名: 6-amino-2,4-dioxo-1-(2-phenylethyl)-3H-pyrimidine-5-carbaldehyde
• 别名: 6-amino-2,4-dioxo-1-phenethyl-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

登记号

• PubChem SID: 162216807
• PubChem CID: 16394933

理论计算性质

• Acid pKa: 9.133941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3087485
• LogD (pH = 7.4): 0.30109617
• Log P: 0.30894688
• 摩尔折射率: 78.3185 cm^3
• 极化性: 25.916553 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true