1-(4-methyl-2-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 666405
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: n1c([nH]nc1)SCCNc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H14N6OS/c1-7-9(8(2)18)5-13-10(16-7)12-3-4-19-11-14-6-15-17-11/h5-6H,3-4H2,1-2H3,(H,12,13,16)(H,14,15,17)
• InChIKey: UDLHHQNNCZBRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.4075384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35520434
• LogD (pH = 7.4): 0.0754803
• Log P: 0.36248425
• 摩尔折射率: 77.2423 cm^3
• 极化性: 27.513777 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.82
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6