4-(6-ethylpyrimidin-4-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 515472
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C20H22N6O2/c1-2-16-11-19(23-13-22-16)25-6-8-26(9-7-25)20(27)24-17-5-3-4-15(10-17)18-12-21-14-28-18/h3-5,10-14H,2,6-9H2,1H3,(H,24,27)
• InChIKey: YIBSIIIZBOWPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(6-ethylpyrimidin-4-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6240677
• LogD (pH = 7.4): 2.0649054
• Log P: 2.0749736
• 摩尔折射率: 107.859 cm^3
• 极化性: 40.618538 Å^3
• 极化表面积: 87.39 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: 1
• Log P: 1.01
• LOG S: -2.82
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4