2-hydrazinyl-1-methyl-6-oxo-4-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carbonitrile

• ChemBase编号: 84547
• 分子式: C10H9N5OS
• 平均质量: 247.27636
• 单一同位素质量: 247.05278093
• SMILES: n1(c(=O)c(c(c2cccs2)nc1NN)C#N)C
• Canonical SMILES: NNc1nc(c2cccs2)c(c(=O)n1C)C#N
• InChI: InChI=1S/C10H9N5OS/c1-15-9(16)6(5-11)8(13-10(15)14-12)7-3-2-4-17-7/h2-4H,12H2,1H3,(H,13,14)
• InChIKey: RIBAEUDYLJKJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydrazinyl-1-methyl-6-oxo-4-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carbonitrile
• IUPAC传统名: 2-hydrazinyl-1-methyl-6-oxo-4-(thiophen-2-yl)pyrimidine-5-carbonitrile
• 别名: 2-hydrazino-1-methyl-6-oxo-4-(2-thienyl)-1,6-dihydropyrimidine-5-carbonitrile

登记号

• MDL号: MFCD00099580
• PubChem SID: 162071663
• PubChem CID: 2782193

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14037396
• LogD (pH = 7.4): 0.22797616
• Log P: 0.22921541
• 摩尔折射率: 75.6487 cm^3
• 极化性: 23.553713 Å^3
• 极化表面积: 94.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true