N-[3-(propan-2-yloxy)propyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 616300
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H28N6O3/c1-15(2)27-12-4-7-20-18(26)16-14-28-17(23-16)13-24-8-10-25(11-9-24)19-21-5-3-6-22-19/h3,5-6,14-15H,4,7-13H2,1-2H3,(H,20,26)
• InChIKey: ZTPUBBBXVDVJEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245664
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4987193
• LogD (pH = 7.4): 0.66711414
• Log P: 0.66974974
• 摩尔折射率: 106.4754 cm^3
• 极化性: 39.894257 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.46
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 8