4-{4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 515633
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C18H19N5O2S/c1-3-20-18-21-12(2)16(26-18)17(25)22-8-9-23(15(24)11-22)14-6-4-13(10-19)5-7-14/h4-7H,3,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: XQSKRRKOEVGHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-(4-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.251451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1684203
• LogD (pH = 7.4): 1.1685969
• Log P: 1.1685992
• 摩尔折射率: 100.1599 cm^3
• 极化性: 36.849808 Å^3
• 极化表面积: 89.33 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.5
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 4