3-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 654237
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(cc(no1)O)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: Oc1noc(c1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H17N5O3/c20-12-7-11(22-18-12)13(21)17-8-10-3-1-6-19(9-10)14-15-4-2-5-16-14/h2,4-5,7,10H,1,3,6,8-9H2,(H,17,21)(H,18,20)
• InChIKey: MJSXGICRPSLMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-hydroxy-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.478487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4858538
• LogD (pH = 7.4): -0.83583355
• Log P: 0.7983604
• 摩尔折射率: 80.9261 cm^3
• 极化性: 29.144588 Å^3
• 极化表面积: 104.38 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.93
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 4