4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 783872
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(nc(N2CC(=O)NCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: O=C1NCCN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C15H16N4O2/c1-10-8-13(19-7-6-16-14(21)9-19)18-15(17-10)11-4-2-3-5-12(11)20/h2-5,8,20H,6-7,9H2,1H3,(H,16,21)
• InChIKey: PANIQDSYOLGTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-2-one
• 别名: 4-[2-(2-hydroxyphenyl)-6-methyl-4-pyrimidinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.340495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6746781
• LogD (pH = 7.4): 1.579806
• Log P: 1.8072686
• 摩尔折射率: 90.2824 cm^3
• 极化性: 30.169104 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.45
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2