4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 514788
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)SCC)CC1)c1ccc(C#N)cc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C18H19N5OS/c1-2-25-18-20-10-15(11-21-18)12-22-7-8-23(17(24)13-22)16-5-3-14(9-19)4-6-16/h3-6,10-11H,2,7-8,12-13H2,1H3
• InChIKey: WDNVFRVLFDORST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-(4-{[2-(ethylthio)-5-pyrimidinyl]methyl}-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 17.530893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9647545
• LogD (pH = 7.4): 2.0114586
• Log P: 2.0120878
• 摩尔折射率: 99.9981 cm^3
• 极化性: 37.921284 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.61
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5