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

• ChemBase编号: 539501
• 分子式: C19H14N6O2
• 平均质量: 358.35346
• 单一同位素质量: 358.11782372
• SMILES: n1c(onc1CNC(=O)c1cnc(nc1)c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H14N6O2/c26-18(15-10-21-17(22-11-15)13-6-8-20-9-7-13)23-12-16-24-19(27-25-16)14-4-2-1-3-5-14/h1-11H,12H2,(H,23,26)
• InChIKey: NKYNSOVFUVEVNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.248552
• LogD (pH = 7.4): 2.2504778
• Log P: 2.2505043
• 摩尔折射率: 119.7926 cm^3
• 极化性: 37.582115 Å^3
• 极化表面积: 106.69 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: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5