(Z)-N'-hydroxy-3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboximidamide

• ChemBase编号: 101629
• 分子式: C12H12N4O3
• 平均质量: 260.24868
• 单一同位素质量: 260.09094026
• SMILES: n1(c(=O)n(cc(c1=O)/C(=N/O)/N)c1ccccc1)C
• Canonical SMILES: O/N=C(/c1cn(c2ccccc2)c(=O)n(c1=O)C)\N
• InChI: InChI=1S/C12H12N4O3/c1-15-11(17)9(10(13)14-19)7-16(12(15)18)8-5-3-2-4-6-8/h2-7,19H,1H3,(H2,13,14)
• InChIKey: XCIUMEGGMGUOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxy-3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carboximidamide
• 别名: N'-hydroxy-3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboximidamide

登记号

• CAS号: 499769-98-1
• MDL号: MFCD01566482
• PubChem SID: 162088231
• PubChem CID: 9584469

理论计算性质

• Acid pKa: 9.617923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.096740454
• LogD (pH = 7.4): 0.09435237
• Log P: 0.096966505
• 摩尔折射率: 67.3806 cm^3
• 极化性: 25.429758 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%