6-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 578715
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H17FN4O4/c1-20-12(9-13(23)21(2)17(20)26)16(25)22-8-7-19-15(24)14(22)10-3-5-11(18)6-4-10/h3-6,9,14H,7-8H2,1-2H3,(H,19,24)
• InChIKey: VOJFUXAEPHAQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[2-(4-fluorophenyl)-3-oxo-1-piperazinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 13.119769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33757982
• LogD (pH = 7.4): -0.33758044
• Log P: -0.3375797
• 摩尔折射率: 90.0924 cm^3
• 极化性: 33.558277 Å^3
• 极化表面积: 90.03 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: 1
• Log P: -0.51
• LOG S: -2.7
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 2