N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 379103
• 分子式: C16H18FN5O3
• 平均质量: 347.3442232
• 单一同位素质量: 347.13936768
• SMILES: c1(N2CCN(C(=O)Nc3c(cc(cc3)OC)F)CC2)c(=O)[nH]ccn1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C16H18FN5O3/c1-25-11-2-3-13(12(17)10-11)20-16(24)22-8-6-21(7-9-22)14-15(23)19-5-4-18-14/h2-5,10H,6-9H2,1H3,(H,19,23)(H,20,24)
• InChIKey: BOIWMMGGSGVKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.433914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3323711
• LogD (pH = 7.4): 0.3322521
• Log P: 0.33261243
• 摩尔折射率: 89.6662 cm^3
• 极化性: 32.92854 Å^3
• 极化表面积: 86.27 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: 2
• Log P: -0.88
• LOG S: -2.29
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3