2-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine

• ChemBase编号: 479202
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCN(c3nc(c4ccccc4)ccn3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-3-18-23-15(2)19(28-18)20(27)25-11-13-26(14-12-25)21-22-10-9-17(24-21)16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3
• InChIKey: NCTKFRXVCAMZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• IUPAC传统名: 2-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• 别名: 2-{4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]piperazin-1-yl}-4-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6076388
• LogD (pH = 7.4): 2.614603
• Log P: 2.6146927
• 摩尔折射率: 107.0989 cm^3
• 极化性: 41.047653 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: 1.56
• LOG S: -3.28
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4