1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 319729
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N4O4/c21-13-6-7-19(16(24)17-13)10-14(22)18-8-9-20(15(23)11-18)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,17,21,24)
• InChIKey: SEDVPDSJFIOIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9084201
• LogD (pH = 7.4): -0.91032326
• Log P: -0.90839577
• 摩尔折射率: 84.075 cm^3
• 极化性: 31.960974 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.49
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3