1-(4-methyl-2-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 726031
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: n1[nH]c(cn1)SCCNc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H14N6OS/c1-7-9(8(2)18)5-13-11(15-7)12-3-4-19-10-6-14-17-16-10/h5-6H,3-4H2,1-2H3,(H,12,13,15)(H,14,16,17)
• InChIKey: IHFFAHHJGUSFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5638967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0674679
• LogD (pH = 7.4): -0.14641207
• Log P: 0.07316904
• 摩尔折射率: 76.2052 cm^3
• 极化性: 27.507448 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: 0.62
• LOG S: -2.39
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6