1-methyl-5-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)amino]-1,2-dihydropyridin-2-one

• ChemBase编号: 264946
• 分子式: C12H13N3O2
• 平均质量: 231.25052
• 单一同位素质量: 231.10077667
• SMILES: n1(c(=O)ccc(c1)Nc1cn(c(=O)cc1)C)C
• Canonical SMILES: Cn1cc(ccc1=O)Nc1ccc(=O)n(c1)C
• InChI: InChI=1S/C12H13N3O2/c1-14-7-9(3-5-11(14)16)13-10-4-6-12(17)15(2)8-10/h3-8,13H,1-2H3
• InChIKey: WIBNMZXDRICYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)amino]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[(1-methyl-6-oxopyridin-3-yl)amino]pyridin-2-one
• 别名: 1-methyl-5-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)amino]-1,2-dihydropyridin-2-one

登记号

• MDL号: MFCD14705680
• PubChem SID: 164320856
• PubChem CID: 47002330

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5425858
• LogD (pH = 7.4): -0.53339225
• Log P: -0.53327376
• 摩尔折射率: 67.8394 cm^3
• 极化性: 23.976057 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 270 - 272°C
• 疏水性(logP): -0.107

产品相关信息

• 纯度: 95%