(Z)-N'-hydroxy-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboximidamide

• ChemBase编号: 124633
• 分子式: C8H11N3O2
• 平均质量: 181.19184
• 单一同位素质量: 181.08512661
• SMILES: c1(c(=O)[nH]c(cc1C)C)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1c(C)cc([nH]c1=O)C)\N
• InChI: InChI=1S/C8H11N3O2/c1-4-3-5(2)10-8(12)6(4)7(9)11-13/h3,13H,1-2H3,(H2,9,11)(H,10,12)
• InChIKey: SAEMXOONDDYPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxy-4,6-dimethyl-2-oxo-1H-pyridine-3-carboximidamide
• 别名: (Z)-N'-hydroxy-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboximidamide

登记号

• PubChem SID: 162218986
• PubChem CID: 6285333

理论计算性质

• Acid pKa: 10.344025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6914054
• LogD (pH = 7.4): -0.6912546
• Log P: -0.6907572
• 摩尔折射率: 49.9867 cm^3
• 极化性: 18.05788 Å^3
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true