3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 475340
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O3/c1-11-15(12(2)25-21-11)6-7-18(24)22-8-4-5-14(10-22)16-9-17(23)20-13(3)19-16/h9,14H,4-8,10H2,1-3H3,(H,19,20,23)
• InChIKey: QSQLLBXXYVSJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}-2-methyl-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): 2.0323281
• LogD (pH = 7.4): 2.032382
• Log P: 2.0323935
• 摩尔折射率: 94.5822 cm^3
• 极化性: 35.27128 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.22
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4