4,5-dimethyl-1,2-dihydropyrimidine-2-thione

• ChemBase编号: 180026
• 分子式: C6H8N2S
• 平均质量: 140.20612
• 单一同位素质量: 140.04081927
• SMILES: c1(=S)nc(c(c[nH]1)C)C
• Canonical SMILES: Cc1nc(=S)[nH]cc1C
• InChI: InChI=1S/C6H8N2S/c1-4-3-7-6(9)8-5(4)2/h3H,1-2H3,(H,7,8,9)
• InChIKey: IVYAMTGRPUIBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-1,2-dihydropyrimidine-2-thione; 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-1H-pyrimidine-2-thione; 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 4,5-Dimethyl-1H-pyrimidine-2-thione; 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)Pyrimidine

登记号

• CAS号: 64942-98-9; 321724-19-0
• PubChem SID: 164235936
• PubChem CID: 13853253

理论计算性质

• Acid pKa: 9.508755
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.89498806
• LogD (pH = 7.4): 0.89210546
• Log P: 0.89508873
• 摩尔折射率: 41.9033 cm^3
• 极化性: 16.136398 Å^3
• 极化表面积: 24.39 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true