2-{5-[(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 842866
• 分子式: C13H17N5O4S
• 平均质量: 339.37018
• 单一同位素质量: 339.10012505
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: CSCCc1nn(c(n1)Cn1cc(C)c(=O)[nH]c1=O)CC(=O)O
• InChI: InChI=1S/C13H17N5O4S/c1-8-5-17(13(22)15-12(8)21)6-10-14-9(3-4-23-2)16-18(10)7-11(19)20/h5H,3-4,6-7H2,1-2H3,(H,19,20)(H,15,21,22)
• InChIKey: QLHJWTJNWXLCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6169176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3081903
• LogD (pH = 7.4): -2.7846887
• Log P: 0.4254484
• 摩尔折射率: 95.0304 cm^3
• 极化性: 31.638994 Å^3
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.81
• 极化表面积: 122.87 Å^2
• 可自由旋转的化学键: 7