1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 508268
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-10-6-13(23-19-10)7-16(22)20-5-3-4-12(9-20)14-8-15(21)18-11(2)17-14/h6,8,12H,3-5,7,9H2,1-2H3,(H,17,18,21)
• InChIKey: DWWRBHKVTHXFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 2-methyl-6-{1-[(3-methyl-5-isoxazolyl)acetyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3312408
• LogD (pH = 7.4): 1.331246
• Log P: 1.3312569
• 摩尔折射率: 84.709 cm^3
• 极化性: 31.682764 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.19
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3