5-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 355978
• 分子式: C11H15N7O2
• 平均质量: 277.2825
• 单一同位素质量: 277.12872276
• SMILES: c1(nc(on1)CNc1nc(ncc1CC)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1nc(N)ncc1CC
• InChI: InChI=1S/C11H15N7O2/c1-3-6-4-15-11(12)17-8(6)14-5-7-16-9(18-20-7)10(19)13-2/h4H,3,5H2,1-2H3,(H,13,19)(H3,12,14,15,17)
• InChIKey: RIBCLONINHRQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6358185
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.8186848
• LogD (pH = 7.4): 0.207585
• Log P: 0.3732602
• 摩尔折射率: 75.7099 cm^3
• 极化性: 25.81796 Å^3
• 极化表面积: 131.85 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: 3
• Log P: 0.34
• LOG S: -2.14
• 极化表面积: 131.85 Å^2
• 可自由旋转的化学键: 5