5-ethyl-2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine

• ChemBase编号: 438660
• 分子式: C11H16N6S
• 平均质量: 264.34994
• 单一同位素质量: 264.11571554
• SMILES: n1[nH]c(cn1)SCCNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCCSc1[nH]nnc1)C
• InChI: InChI=1S/C11H16N6S/c1-3-9-6-13-8(2)15-11(9)12-4-5-18-10-7-14-17-16-10/h6-7H,3-5H2,1-2H3,(H,12,13,15)(H,14,16,17)
• InChIKey: KFFBUGJFOBVQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.58166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8959135
• LogD (pH = 7.4): 1.3844858
• Log P: 1.4660541
• 摩尔折射率: 75.845 cm^3
• 极化性: 27.33274 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.07
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6