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

• ChemBase编号: 122452
• 分子式: C11H8ClN3O3
• 平均质量: 265.65252
• 单一同位素质量: 265.02541881
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c(=O)[nH]c(=O)n(c1N)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClN3O3/c12-6-1-3-7(4-2-6)15-9(13)8(5-16)10(17)14-11(15)18/h1-5H,13H2,(H,14,17,18)
• InChIKey: HGPDFCPJGNYKIW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216805
• PubChem CID: 16394931

理论计算性质

• Acid pKa: 8.35472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5572159
• LogD (pH = 7.4): 0.5126553
• Log P: 0.5578157
• 摩尔折射率: 73.5333 cm^3
• 极化性: 24.181377 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true