5-ethyl-2-hydrazinyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 115105
• 分子式: C7H12N4O
• 平均质量: 168.19638
• 单一同位素质量: 168.10111102
• SMILES: [nH]1c(=O)c(c(nc1NN)C)CC
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)NN
• InChI: InChI=1S/C7H12N4O/c1-3-5-4(2)9-7(11-8)10-6(5)12/h3,8H2,1-2H3,(H2,9,10,11,12)
• InChIKey: LEXGLLVCLXASKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-hydrazinyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-ethyl-2-hydrazinyl-6-methyl-3H-pyrimidin-4-one
• 别名: 5-ethyl-2-hydrazino-6-methylpyrimidin-4(3H)-one

登记号

• MDL号: MFCD19201359
• PubChem SID: 162100049
• PubChem CID: 12662887

理论计算性质

• Acid pKa: 11.152631
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.086284354
• LogD (pH = 7.4): 0.023458213
• Log P: 0.025086684
• 摩尔折射率: 57.9026 cm^3
• 极化性: 17.17847 Å^3
• 极化表面积: 79.51 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

• 分配系数: -0.577

产品相关信息

• 纯度: 95+%