5-ethyl-2-[(4-ethylphenyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 60922
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: [nH]1c(nc(c(c1=O)CC)C)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Nc1nc(C)c(c(=O)[nH]1)CC
• InChI: InChI=1S/C15H19N3O/c1-4-11-6-8-12(9-7-11)17-15-16-10(3)13(5-2)14(19)18-15/h6-9H,4-5H2,1-3H3,(H2,16,17,18,19)
• InChIKey: FFGXHFFOWHNDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[(4-ethylphenyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-ethyl-2-[(4-ethylphenyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 5-Ethyl-2-[(4-ethylphenyl)amino]-6-methylpyrimidin-4(3H)-one

登记号

• MDL号: MFCD19103568
• PubChem SID: 162026663
• PubChem CID: 56760850

理论计算性质

• Acid pKa: 11.226024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3971305
• LogD (pH = 7.4): 3.3987186
• Log P: 3.398797
• 摩尔折射率: 78.9009 cm^3
• 极化性: 28.923952 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false