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

• ChemBase编号: 442424
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: n1c(noc1COC)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C15H14N6O3/c1-23-9-13-20-12(21-24-13)8-19-15(22)11-6-17-14(18-7-11)10-3-2-4-16-5-10/h2-7H,8-9H2,1H3,(H,19,22)
• InChIKey: PVKGWLJJTPJPQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.681904
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16927497
• LogD (pH = 7.4): 0.1774869
• Log P: 0.17759493
• 摩尔折射率: 95.5851 cm^3
• 极化性: 31.756336 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: -0.58
• LOG S: -2.39
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 6