1-methyl-5-{1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 408500
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1(c2n(ncn2)c2ccc(SC)cc2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: CSc1ccc(cc1)n1ncnc1c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H13N5O2S/c1-18-7-11(13(20)17-14(18)21)12-15-8-16-19(12)9-3-5-10(22-2)6-4-9/h3-8H,1-2H3,(H,17,20,21)
• InChIKey: VNEFYFSXOWWEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-{2-[4-(methylsulfanyl)phenyl]-1,2,4-triazol-3-yl}-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-{1-[4-(methylthio)phenyl]-1H-1,2,4-triazol-5-yl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.528701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4414935
• LogD (pH = 7.4): 1.4383534
• Log P: 1.4415338
• 摩尔折射率: 85.09 cm^3
• 极化性: 32.151398 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.33
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 3