1-amino-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 121131
• 分子式: C7H7N3O2
• 平均质量: 165.14938
• 单一同位素质量: 165.05382648
• SMILES: n1(c(=O)c(c(cc1O)C)C#N)N
• Canonical SMILES: N#Cc1c(C)cc(n(c1=O)N)O
• InChI: InChI=1S/C7H7N3O2/c1-4-2-6(11)10(9)7(12)5(4)3-8/h2,11H,9H2,1H3
• InChIKey: OUAXESVQISPVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 1-amino-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• 别名: 1-amino-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

登记号

• PubChem SID: 162215484
• PubChem CID: 13403832

理论计算性质

• Acid pKa: 8.173587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08966519
• LogD (pH = 7.4): -0.15600073
• Log P: -0.08841233
• 摩尔折射率: 53.1435 cm^3
• 极化性: 15.579684 Å^3
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true