ethyl 4-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carbonyl]amino}benzoate

• ChemBase编号: 488788
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(N2CCN(C(=O)Nc3ccc(C(=O)OCC)cc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C18H21N5O4/c1-2-27-17(25)13-3-5-14(6-4-13)21-18(26)23-11-9-22(10-12-23)15-16(24)20-8-7-19-15/h3-8H,2,9-12H2,1H3,(H,20,24)(H,21,26)
• InChIKey: MWTQTUOSGQRIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carbonyl]amino}benzoate
• IUPAC传统名: ethyl 4-[4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carbonylamino]benzoate
• 别名: ethyl 4-({[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 10.459523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7076256
• LogD (pH = 7.4): 0.7075282
• Log P: 0.70786667
• 摩尔折射率: 99.7605 cm^3
• 极化性: 36.947872 Å^3
• 极化表面积: 103.34 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: 2
• Log P: -0.46
• LOG S: -2.83
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5