2,6-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-4-carboxamide

• ChemBase编号: 481675
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(onc1CCNC(=O)c1nc(nc(c1)C)C)C(C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCc1noc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-8(2)14-18-12(19-21-14)5-6-15-13(20)11-7-9(3)16-10(4)17-11/h7-8H,5-6H2,1-4H3,(H,15,20)
• InChIKey: WBNUJEMAVZEQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.109673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7617292
• LogD (pH = 7.4): 1.7618434
• Log P: 1.761845
• 摩尔折射率: 78.6222 cm^3
• 极化性: 28.81071 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.24
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5