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

• ChemBase编号: 395778
• 分子式: C13H11N7O2
• 平均质量: 297.27214
• 单一同位素质量: 297.09742263
• SMILES: c1(nc(no1)CNc1nc(c2cnccc2)ccn1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C13H11N7O2/c14-11(21)12-19-10(20-22-12)7-17-13-16-5-3-9(18-13)8-2-1-4-15-6-8/h1-6H,7H2,(H2,14,21)(H,16,17,18)
• InChIKey: GCLIEHDNNXWQJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.52
• LOG S: -2.06
• 极化表面积: 132.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7

JChem

• LogD (pH = 5.5): 0.1561284
• LogD (pH = 7.4): 0.18187553
• Log P: 0.18226542
• 摩尔折射率: 78.7644 cm^3
• 极化性: 29.17691 Å^3
• 极化表面积: 132.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.139521
• 质子受体: 7
• 质子供体: 2