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

• ChemBase编号: 561137
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: C1(C(C1)(C)C)(CNC(=O)c1nc(oc1)CN1CCN(c2ncccn2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C25H30N6O2/c1-24(2)17-25(24,19-7-4-3-5-8-19)18-28-22(32)20-16-33-21(29-20)15-30-11-13-31(14-12-30)23-26-9-6-10-27-23/h3-10,16H,11-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: IXBVQJQWCQOLDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.234873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5918148
• LogD (pH = 7.4): 2.7601955
• Log P: 2.762831
• 摩尔折射率: 126.8579 cm^3
• 极化性: 48.01609 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.99
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7