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

• ChemBase编号: 406032
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: n1c(onc1CCNC(=O)c1cnc(nc1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H16N6O2/c27-19(16-12-23-18(24-13-16)15-7-4-9-21-11-15)22-10-8-17-25-20(28-26-17)14-5-2-1-3-6-14/h1-7,9,11-13H,8,10H2,(H,22,27)
• InChIKey: YJUQCNIQSJNYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.093731
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4329634
• LogD (pH = 7.4): 2.4411778
• Log P: 2.4412847
• 摩尔折射率: 124.492 cm^3
• 极化性: 39.424244 Å^3
• 极化表面积: 106.69 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.56
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6