N-[1-(1H-imidazol-2-yl)ethyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 784532
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C18H22N8O2/c1-13(16-19-5-6-20-16)23-17(27)14-12-28-15(24-14)11-25-7-9-26(10-8-25)18-21-3-2-4-22-18/h2-6,12-13H,7-11H2,1H3,(H,19,20)(H,23,27)
• InChIKey: XQVGRPVULIMSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-yl)ethyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-2-yl)ethyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-2-yl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.09632
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.63493806
• LogD (pH = 7.4): 0.10728651
• Log P: 0.13131635
• 摩尔折射率: 102.7874 cm^3
• 极化性: 38.261005 Å^3
• 极化表面积: 116.07 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: 7
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.92
• 极化表面积: 116.07 Å^2
• 可自由旋转的化学键: 6