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

• ChemBase编号: 393870
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H24N6O2/c29-20(26-22(7-8-22)17-5-2-1-3-6-17)18-16-30-19(25-18)15-27-11-13-28(14-12-27)21-23-9-4-10-24-21/h1-6,9-10,16H,7-8,11-15H2,(H,26,29)
• InChIKey: YJQKYRLZQNXVLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.224557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8263849
• LogD (pH = 7.4): 1.9945573
• Log P: 1.9971889
• 摩尔折射率: 113.1125 cm^3
• 极化性: 42.499203 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: 1.41
• LOG S: -4.18
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6