4-(4-hydroxy-2-phenylpyrimidine-5-carbonyl)piperazin-2-one

• ChemBase编号: 495826
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(C(=O)N2CC(=O)NCC2)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C15H14N4O3/c20-12-9-19(7-6-16-12)15(22)11-8-17-13(18-14(11)21)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,20)(H,17,18,21)
• InChIKey: OOXKWYKMZSKJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-2-phenylpyrimidine-5-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(4-hydroxy-2-phenylpyrimidine-5-carbonyl)piperazin-2-one
• 别名: 4-[(4-hydroxy-2-phenylpyrimidin-5-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.773134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4381576
• LogD (pH = 7.4): 1.4379823
• Log P: 1.4381611
• 摩尔折射率: 90.1341 cm^3
• 极化性: 30.139067 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.34
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2