N-(dimethyl-1,2-oxazol-4-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 514306
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(NC(=O)N2CCN(c3nccnc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nccnc1)Nc1c(C)noc1C
• InChI: InChI=1S/C14H18N6O2/c1-10-13(11(2)22-18-10)17-14(21)20-7-5-19(6-8-20)12-9-15-3-4-16-12/h3-4,9H,5-8H2,1-2H3,(H,17,21)
• InChIKey: DXFSKLPUEINFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-pyrazin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.708855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08253204
• LogD (pH = 7.4): -0.082611986
• Log P: -0.08240786
• 摩尔折射率: 83.1226 cm^3
• 极化性: 29.68032 Å^3
• 极化表面积: 87.39 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.2
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 2