3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 566229
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(noc1C)C1CN(C(=O)CCc2c(nc(nc2C)O)C)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H23N5O3/c1-10-14(11(2)19-17(24)18-10)6-7-15(23)22-8-4-5-13(9-22)16-20-12(3)25-21-16/h13H,4-9H2,1-3H3,(H,18,19,24)
• InChIKey: GFSAHSKLNKSWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-oxopropyl}pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3986275
• LogD (pH = 7.4): 1.398634
• Log P: 1.3986346
• 摩尔折射率: 92.6798 cm^3
• 极化性: 34.44068 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.16
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4