N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 774700
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: c1(nonc1C)OCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCOc1nonc1C
• InChI: InChI=1S/C15H14N6O3/c1-10-15(21-24-20-10)23-6-5-17-14(22)12-8-18-13(19-9-12)11-3-2-4-16-7-11/h2-4,7-9H,5-6H2,1H3,(H,17,22)
• InChIKey: HBIMYOORKWQSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.067865
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.34142584
• LogD (pH = 7.4): 0.34963998
• Log P: 0.34974682
• 摩尔折射率: 95.7794 cm^3
• 极化性: 31.677324 Å^3
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.12
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 6