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

• ChemBase编号: 738174
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c(onc1CCNC(=O)c1cnc(nc1)c1cnccc1)C1OCCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H18N6O3/c25-17(13-10-21-16(22-11-13)12-3-1-6-19-9-12)20-7-5-15-23-18(27-24-15)14-4-2-8-26-14/h1,3,6,9-11,14H,2,4-5,7-8H2,(H,20,25)
• InChIKey: OGWNXIGYDLFCRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.093731
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9098393
• LogD (pH = 7.4): 0.9180537
• Log P: 0.9181605
• 摩尔折射率: 107.5708 cm^3
• 极化性: 36.533146 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: -2.69
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 6