4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 438344
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1CC(=O)N(CC1C)c1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c1-3-16-21-24-17(25)9-14(20-19(24)27-16)11-22-12-18(26)23(10-13(22)2)15-7-5-4-6-8-15/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: SAWJXLXJCROCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-methyl-1-phenylpiperazin-2-one
• 别名: 2-ethyl-7-[(2-methyl-5-oxo-4-phenyl-1-piperazinyl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 17.5217
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3177192
• LogD (pH = 7.4): 2.357254
• Log P: 2.357782
• 摩尔折射率: 106.187 cm^3
• 极化性: 40.34437 Å^3
• 极化表面积: 68.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.47
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4