4-ethyl-6-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 676975
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-16-12-19(22-14-21-16)24-8-10-25(11-9-24)20(26)17-13-18(27-23-17)15-6-4-3-5-7-15/h3-7,12-14H,2,8-11H2,1H3
• InChIKey: VMKWAFQWHZEDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-ethyl-6-{4-[(5-phenyl-3-isoxazolyl)carbonyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3790462
• LogD (pH = 7.4): 2.8198857
• Log P: 2.8299534
• 摩尔折射率: 103.7583 cm^3
• 极化性: 39.290592 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4