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

• ChemBase编号: 309355
• 分子式: C9H13N3O2
• 平均质量: 195.21842
• 单一同位素质量: 195.10077667
• SMILES: c1(c(=O)n(c(c(c1C)N)C)C)C(=O)N
• Canonical SMILES: NC(=O)c1c(C)c(N)c(n(c1=O)C)C
• InChI: InChI=1S/C9H13N3O2/c1-4-6(8(11)13)9(14)12(3)5(2)7(4)10/h10H2,1-3H3,(H2,11,13)
• InChIKey: YGWXZXCGMWTQSZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18447658

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5699222
• LogD (pH = 7.4): -1.5699221
• Log P: -1.5699221
• 摩尔折射率: 54.4894 cm^3
• 极化性: 19.686361 Å^3
• 极化表面积: 89.42 Å^2