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

• ChemBase编号: 460881
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cnc(nc1)c1cnccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1cccnc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H22N6O2/c1-4-25(12-16-23-17(27-24-16)8-13(2)3)19(26)15-10-21-18(22-11-15)14-6-5-7-20-9-14/h5-7,9-11,13H,4,8,12H2,1-3H3
• InChIKey: XZIMUCOLWKKJBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3613617
• LogD (pH = 7.4): 2.3695698
• Log P: 2.3696756
• 摩尔折射率: 112.5535 cm^3
• 极化性: 38.289654 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 7