2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-2-methylbutanoic acid

• ChemBase编号: 14071
• 分子式: C8H12N4O4
• 平均质量: 228.20528
• 单一同位素质量: 228.08585488
• SMILES: c1(NC(C(=O)O)(CC)C)c(=O)[nH]c(=O)[nH]n1
• Canonical SMILES: CCC(C(=O)O)(Nc1n[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C8H12N4O4/c1-3-8(2,6(14)15)10-4-5(13)9-7(16)12-11-4/h3H2,1-2H3,(H,10,11)(H,14,15)(H2,9,12,13,16)
• InChIKey: JZKBRPPUPXUWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-2-methylbutanoic acid
• IUPAC传统名: 2-[(3,5-dioxo-2,4-dihydro-1,2,4-triazin-6-yl)amino]-2-methylbutanoic acid
• 别名: N-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)isovaline

登记号

• MDL号: MFCD02043656
• PubChem SID: 160977378
• PubChem CID: 3126305

理论计算性质

• Acid pKa: 3.7399368
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.1954494
• LogD (pH = 7.4): -3.9115696
• Log P: -0.43226165
• 摩尔折射率: 51.4952 cm^3
• 极化性: 19.806313 Å^3
• 极化表面积: 119.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false