2-(dimethylamino)-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 743943
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(onc1CC)C(NC(=O)c1c(nc(nc1)N(C)C)C)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C14H20N6O2/c1-6-11-18-13(22-19-11)9(3)16-12(21)10-7-15-14(20(4)5)17-8(10)2/h7,9H,6H2,1-5H3,(H,16,21)
• InChIKey: XIGWAIDHSWJGKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7649555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4401702
• LogD (pH = 7.4): 1.4411392
• Log P: 1.4411517
• 摩尔折射率: 83.9644 cm^3
• 极化性: 30.039585 Å^3
• 极化表面积: 97.04 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: 1.28
• LOG S: -2.51
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5