N-(2-methylprop-2-en-1-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 789614
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCC(=C)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCC(=C)C
• InChI: InChI=1S/C17H22N6O2/c1-13(2)10-20-16(24)14-12-25-15(21-14)11-22-6-8-23(9-7-22)17-18-4-3-5-19-17/h3-5,12H,1,6-11H2,2H3,(H,20,24)
• InChIKey: KMTWGVJRKMGKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylprop-2-en-1-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-methylprop-2-en-1-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(2-methyl-2-propen-1-yl)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.245303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68705297
• LogD (pH = 7.4): 0.8553597
• Log P: 0.85799366
• 摩尔折射率: 94.8438 cm^3
• 极化性: 35.257526 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.95
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6