ethyl 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 324630
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O4/c1-3-23-15(22)13-9-24-16(19-13)20-6-4-5-11(8-20)12-7-14(21)18-10(2)17-12/h7,9,11H,3-6,8H2,1-2H3,(H,17,18,21)
• InChIKey: SEQDCKREIIVALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.67115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.149058
• LogD (pH = 7.4): 3.1490872
• Log P: 2.74909
• 摩尔折射率: 86.888 cm^3
• 极化性: 32.40759 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.39
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5