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

• ChemBase编号: 750080
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(onc1C)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H20N4O3/c1-9-15(10(2)23-19-9)16(22)20-6-4-12(5-7-20)13-8-14(21)18-11(3)17-13/h8,12H,4-7H2,1-3H3,(H,17,18,21)
• InChIKey: WCEGDWIAPQMPMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3897058
• LogD (pH = 7.4): 1.389716
• Log P: 1.3897269
• 摩尔折射率: 86.0838 cm^3
• 极化性: 31.40992 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: -1.3
• LOG S: -1.71
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 2