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

• ChemBase编号: 398685
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: c1(nc(c(C(=O)NCCc2nc(no2)COC)cn1)C)N(C)C
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C14H20N6O3/c1-9-10(7-16-14(17-9)20(2)3)13(21)15-6-5-12-18-11(8-22-4)19-23-12/h7H,5-6,8H2,1-4H3,(H,15,21)
• InChIKey: PNKUPSUAOWNZHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09782
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.22790694
• LogD (pH = 7.4): 0.22888401
• Log P: 0.22889657
• 摩尔折射率: 85.9964 cm^3
• 极化性: 30.855265 Å^3
• 极化表面积: 106.27 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: 1
• Log P: 0.42
• LOG S: -1.9
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 7