2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetic acid

• ChemBase编号: 119235
• 分子式: C9H11N3O5
• 平均质量: 241.20074
• 单一同位素质量: 241.06987047
• SMILES: N1(C(=O)N(C(=O)C(=CNCC(=O)O)C1=O)C)C
• Canonical SMILES: OC(=O)CNC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C9H11N3O5/c1-11-7(15)5(3-10-4-6(13)14)8(16)12(2)9(11)17/h3,10H,4H2,1-2H3,(H,13,14)
• InChIKey: QLYJEOUIESUAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetic acid
• IUPAC传统名: {[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetic acid
• 别名: 2-(((1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)acetic acid

登记号

• PubChem SID: 162107432
• PubChem CID: 5538662

理论计算性质

• Acid pKa: 3.760466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4298391
• LogD (pH = 7.4): -4.9695234
• Log P: -1.689413
• 摩尔折射率: 54.6405 cm^3
• 极化性: 20.769337 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true