3-(4-ethylphenyl)-1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine

• ChemBase编号: 60886
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=N)Nc1nc(=O)cc([nH]1)C
• InChI: InChI=1S/C14H17N5O/c1-3-10-4-6-11(7-5-10)17-13(15)19-14-16-9(2)8-12(20)18-14/h4-8H,3H2,1-2H3,(H4,15,16,17,18,19,20)
• InChIKey: LOZPHVODHQRACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylphenyl)-1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
• IUPAC传统名: 3-(4-ethylphenyl)-1-(4-methyl-6-oxo-3H-pyrimidin-2-yl)guanidine
• 别名: N-(4-Ethylphenyl)-N'-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine

登记号

• MDL号: MFCD19103546
• PubChem SID: 162026627
• PubChem CID: 56760840

理论计算性质

• Acid pKa: 6.702231
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.3650437
• LogD (pH = 7.4): 0.6255096
• Log P: 1.6235964
• 摩尔折射率: 90.4574 cm^3
• 极化性: 28.950197 Å^3
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 3
• 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