3-(2-methylpropyl)-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 470754
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H26N6O2/c1-14(2)12-15-13-16(26-22-15)17(25)19-6-7-23-8-10-24(11-9-23)18-20-4-3-5-21-18/h3-5,13-14H,6-12H2,1-2H3,(H,19,25)
• InChIKey: BOYHLOHWCAZHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.448119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77751535
• LogD (pH = 7.4): 1.3902056
• Log P: 1.4077624
• 摩尔折射率: 100.8986 cm^3
• 极化性: 37.267494 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: 0.9
• LOG S: -2.58
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7