3-(3-fluorophenyl)-4-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazin-2-one

• ChemBase编号: 834477
• 分子式: C17H13FN4O3S
• 平均质量: 372.3735232
• 单一同位素质量: 372.06923952
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C17H13FN4O3S/c18-11-3-1-2-10(8-11)14-15(24)19-4-5-22(14)16(25)12-9-13(23)20-17-21(12)6-7-26-17/h1-3,6-9,14H,4-5H2,(H,19,24)
• InChIKey: WWYOXHLVVAGUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazin-2-one
• 别名: 5-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• Acid pKa: 12.995874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65486944
• LogD (pH = 7.4): 0.65486866
• Log P: 0.6548696
• 摩尔折射率: 94.343 cm^3
• 极化性: 35.142464 Å^3
• 极化表面积: 82.08 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: -0.72
• LOG S: -2.61
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 2