5-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 309409
• 分子式: C8H11N3O2
• 平均质量: 181.19184
• 单一同位素质量: 181.08512661
• SMILES: c1(c(c(c([nH]c1=O)C)N)C)C(=O)N
• Canonical SMILES: NC(=O)c1c(=O)[nH]c(c(c1C)N)C
• InChI: InChI=1S/C8H11N3O2/c1-3-5(7(10)12)8(13)11-4(2)6(3)9/h9H2,1-2H3,(H2,10,12)(H,11,13)
• InChIKey: NRWLIKUNUBFPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-amino-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-amino-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

登记号

• CAS号: 1227465-83-9
• MDL号: MFCD16556142

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7936002
• LogD (pH = 7.4): -1.7937598
• Log P: -1.7935982
• 摩尔折射率: 49.5927 cm^3
• 极化性: 17.8572 Å^3
• 极化表面积: 98.21 Å^2