N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 749755
• 分子式: C13H17N5O2S2
• 平均质量: 339.43638
• 单一同位素质量: 339.08236681
• SMILES: n1c(scc1CC(=O)NCCc1nc(cc(n1)O)N)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C13H17N5O2S2/c1-2-21-13-16-8(7-22-13)5-11(19)15-4-3-10-17-9(14)6-12(20)18-10/h6-7H,2-5H2,1H3,(H,15,19)(H3,14,17,18,20)
• InChIKey: KXXDRSFEXGKDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.070251
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2634652
• LogD (pH = 7.4): 2.2637947
• Log P: 2.263808
• 摩尔折射率: 88.7462 cm^3
• 极化性: 33.07668 Å^3
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 7