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

• ChemBase编号: 732707
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(noc1CNC(=O)c1cnc(nc1)NCC)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H18N6O2/c1-2-18-17-20-9-13(10-21-17)16(24)19-11-15-22-14(23-25-15)8-12-6-4-3-5-7-12/h3-7,9-10H,2,8,11H2,1H3,(H,19,24)(H,18,20,21)
• InChIKey: ZCZAWPDFCTWRGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264732
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5769794
• LogD (pH = 7.4): 1.5770664
• Log P: 1.5770681
• 摩尔折射率: 95.4878 cm^3
• 极化性: 34.140846 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7