N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 440319
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(scc1CC(=O)NCCc1nc(nc(c1)O)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H18N4O2S/c1-12-20-14(9-17(24)21-12)7-8-19-16(23)10-15-11-25-18(22-15)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: AFDDKBSOKKXBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.008216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0895941
• LogD (pH = 7.4): 3.0897453
• Log P: 3.089758
• 摩尔折射率: 106.3954 cm^3
• 极化性: 37.134922 Å^3
• 极化表面积: 88.0 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: 1.9
• LOG S: -3.4
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6