2-[N-(4-methylphenyl)6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamido]acetic acid

• ChemBase编号: 35066
• 分子式: C14H15N3O6S
• 平均质量: 353.3504
• 单一同位素质量: 353.06815622
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1C)N(CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H15N3O6S/c1-8-3-5-10(6-4-8)17(7-11(18)19)24(22,23)12-9(2)15-14(21)16-13(12)20/h3-6H,7H2,1-2H3,(H,18,19)(H2,15,16,20,21)
• InChIKey: GAXQVHZBFNARQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamido]acetic acid
• IUPAC传统名: [N-(4-methylphenyl)4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-sulfonamido]acetic acid
• 别名: [[(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl](4-methylphenyl)amino]acetic acid

登记号

• MDL号: MFCD12027229
• PubChem SID: 160998373
• PubChem CID: 4105284

理论计算性质

• Acid pKa: 3.375521
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0047345
• LogD (pH = 7.4): -3.305906
• Log P: 0.106268734
• 摩尔折射率: 84.6296 cm^3
• 极化性: 32.46059 Å^3
• 极化表面积: 132.88 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