5-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase编号: 124492
• 分子式: C11H16N4O4
• 平均质量: 268.26914
• 单一同位素质量: 268.11715501
• SMILES: c1(c([nH]c(=O)[nH]c1=O)C(=O)O)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1c(=O)[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C11H16N4O4/c1-14-2-4-15(5-3-14)6-7-8(10(17)18)12-11(19)13-9(7)16/h2-6H2,1H3,(H,17,18)(H2,12,13,16,19)
• InChIKey: WSFYFWFKIDWILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
• 别名: 5-((4-methylpiperazin-1-yl)methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

登记号

• PubChem SID: 162218845
• PubChem CID: 51048501

理论计算性质

• Acid pKa: 2.3049438
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.28893
• LogD (pH = 7.4): -4.330264
• Log P: -4.2891097
• 摩尔折射率: 67.1833 cm^3
• 极化性: 25.412994 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true