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

• ChemBase编号: 473609
• 分子式: C13H17N5O4S
• 平均质量: 339.37018
• 单一同位素质量: 339.10012505
• SMILES: n1(c(nc(n1)CCSC)CCn1c(=O)[nH]c(=O)cc1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)CCn1ccc(=O)[nH]c1=O)CC(=O)O
• InChI: InChI=1S/C13H17N5O4S/c1-23-7-4-9-14-10(18(16-9)8-12(20)21)2-5-17-6-3-11(19)15-13(17)22/h3,6H,2,4-5,7-8H2,1H3,(H,20,21)(H,15,19,22)
• InChIKey: FSHLJTAMNVKBOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6933725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3656415
• LogD (pH = 7.4): -2.901863
• Log P: 0.44663745
• 摩尔折射率: 95.3727 cm^3
• 极化性: 31.639921 Å^3
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.17
• 极化表面积: 122.87 Å^2
• 可自由旋转的化学键: 8