4-[4-(5-hydroxypyrazine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 686327
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H15N5O3/c1-11-9-22(13-4-2-12(6-18)3-5-13)16(24)10-21(11)17(25)14-7-20-15(23)8-19-14/h2-5,7-8,11H,9-10H2,1H3,(H,20,23)
• InChIKey: LGYQKINIJBOGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-hydroxypyrazine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(5-hydroxypyrazine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(5-hydroxy-2-pyrazinyl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.684971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39010552
• LogD (pH = 7.4): 0.38791913
• Log P: 0.39013347
• 摩尔折射率: 88.1876 cm^3
• 极化性: 33.157852 Å^3
• 极化表面积: 110.42 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.92
• 极化表面积: 110.42 Å^2
• 可自由旋转的化学键: 2