3-(2,2-dimethylpropanamido)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide

• ChemBase编号: 5535
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: s1ccnc1NC(=O)c1ncccc1NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1
• InChI: InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
• InChIKey: CAVCWRXFMNCBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethylpropanamido)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 3-(2,2-dimethylpropanamido)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
• 别名: 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE

登记号

• PubChem SID: 99444374; 160968963
• PubChem CID: 11120251

理论计算性质

JChem

• Acid pKa: 8.253483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6128685
• LogD (pH = 7.4): 2.559666
• Log P: 2.613598
• 摩尔折射率: 82.3097 cm^3
• 极化性: 30.294834 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.81
• LOG S: -4.2
• 溶解度: 1.92e-02 g/l

详细说明

DrugBank - DB07903

Drug information: experimental