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

• ChemBase编号: 361538
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: n1c(noc1COC)CNC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H18N6O3/c1-8-9(5-15-13(16-8)19(2)3)12(20)14-6-10-17-11(7-21-4)22-18-10/h5H,6-7H2,1-4H3,(H,14,20)
• InChIKey: CGZHBOSPFSZSKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.037131976
• LogD (pH = 7.4): 0.038103603
• Log P: 0.038116217
• 摩尔折射率: 81.297 cm^3
• 极化性: 29.032297 Å^3
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.683853

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.96
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 6