6-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 387129
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c(onc1C)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H20N4O3/c1-9-15(10(2)23-19-9)16(22)20-6-4-5-12(8-20)13-7-14(21)18-11(3)17-13/h7,12H,4-6,8H2,1-3H3,(H,17,18,21)
• InChIKey: RQEPFNJUNSRAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.535646
• LogD (pH = 7.4): 1.5356555
• Log P: 1.5356665
• 摩尔折射率: 85.9298 cm^3
• 极化性: 31.4098 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.72
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 2