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

• ChemBase编号: 476786
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1c(onc1C)C(NC(=O)c1c(nc(nc1)c1cnccc1)O)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C16H16N6O3/c1-3-12(16-19-9(2)22-25-16)20-14(23)11-8-18-13(21-15(11)24)10-5-4-6-17-7-10/h4-8,12H,3H2,1-2H3,(H,20,23)(H,18,21,24)
• InChIKey: FJACOESDSNGRDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.733022
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.413813
• LogD (pH = 7.4): 2.4214957
• Log P: 2.4217942
• 摩尔折射率: 100.444 cm^3
• 极化性: 33.432556 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: 0.8
• LOG S: -2.37
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 5