2-[2-oxo-4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 404559
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: N1(C(=O)CN(C(=O)Cc2n3c(=NCCC3)sc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H19N5O2S/c20-11-14-4-1-2-5-16(14)24-9-8-22(12-18(24)26)17(25)10-15-13-27-19-21-6-3-7-23(15)19/h1-2,4-5,13H,3,6-10,12H2
• InChIKey: WNAOPWBYBMPDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[2-oxo-4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)piperazin-1-yl]benzonitrile
• 别名: 2-[4-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.27037
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.143121
• LogD (pH = 7.4): 0.022158643
• Log P: 0.111517355
• 摩尔折射率: 104.7769 cm^3
• 极化性: 39.21466 Å^3
• 极化表面积: 80.01 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: 0
• Log P: 0.63
• LOG S: -2.78
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 3