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

• ChemBase编号: 773888
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: n1c(c(C(=O)NCc2nnc(o2)CC)cnc1c1ncccc1)O
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C15H14N6O3/c1-2-11-20-21-12(24-11)8-18-14(22)9-7-17-13(19-15(9)23)10-5-3-4-6-16-10/h3-7H,2,8H2,1H3,(H,18,22)(H,17,19,23)
• InChIKey: RIRZBIBWKTYDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.602971
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.229217
• LogD (pH = 7.4): 1.2289889
• Log P: 1.2292529
• 摩尔折射率: 95.8068 cm^3
• 极化性: 31.610785 Å^3
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 5