3-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 725867
• 分子式: C11H15N7O2
• 平均质量: 277.2825
• 单一同位素质量: 277.12872276
• SMILES: c1(nc(no1)CNc1nc(nc(c1C)CC)N)C(=O)N
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C11H15N7O2/c1-3-6-5(2)9(17-11(13)15-6)14-4-7-16-10(8(12)19)20-18-7/h3-4H2,1-2H3,(H2,12,19)(H3,13,14,15,17)
• InChIKey: BKTWLXAMKINPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143128
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1525766
• LogD (pH = 7.4): 0.1198955
• Log P: 0.56713194
• 摩尔折射率: 75.4306 cm^3
• 极化性: 25.746145 Å^3
• 极化表面积: 145.84 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: 0.46
• LOG S: -2.0
• 极化表面积: 145.84 Å^2
• 可自由旋转的化学键: 5