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

• ChemBase编号: 659465
• 分子式: C10H13N7O2
• 平均质量: 263.25592
• 单一同位素质量: 263.11307269
• SMILES: c1(nc(no1)CNc1nc(ncc1CC)N)C(=O)N
• Canonical SMILES: CCc1cnc(nc1NCc1noc(n1)C(=O)N)N
• InChI: InChI=1S/C10H13N7O2/c1-2-5-3-14-10(12)16-8(5)13-4-6-15-9(7(11)18)19-17-6/h3H,2,4H2,1H3,(H2,11,18)(H3,12,13,14,16)
• InChIKey: LNKRELHIJQMTNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.143022
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0558902
• LogD (pH = 7.4): -0.029448338
• Log P: 0.13767335
• 摩尔折射率: 70.8132 cm^3
• 极化性: 24.00165 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: 0.0
• LOG S: -1.43
• 极化表面积: 145.84 Å^2
• 可自由旋转的化学键: 5