1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azetidin-3-ol

• ChemBase编号: 645224
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3/c23-12-8-22(9-12)15(24)13-11-25-14(19-13)10-20-4-6-21(7-5-20)16-17-2-1-3-18-16/h1-3,11-12,23H,4-10H2
• InChIKey: HCKGBXBVCPBFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azetidin-3-ol
• IUPAC传统名: 1-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)azetidin-3-ol
• 别名: 1-({2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}carbonyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754455
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8651878
• LogD (pH = 7.4): -0.69741946
• Log P: -0.6948013
• 摩尔折射率: 90.2893 cm^3
• 极化性: 33.621887 Å^3
• 极化表面积: 98.83 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: 7
• 质子供体: 1
• Log P: -1.98
• LOG S: -1.33
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 4