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

• ChemBase编号: 60889
• 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)Nc1cc(c(cc1)C)C
• Canonical SMILES: N=C(Nc1[nH]c(C)cc(=O)n1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C14H17N5O/c1-8-4-5-11(6-9(8)2)17-13(15)19-14-16-10(3)7-12(20)18-14/h4-7H,1-3H3,(H4,15,16,17,18,19,20)
• InChIKey: DUQZVTGUYXSRBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103549
• PubChem SID: 162026630
• PubChem CID: 17324539

理论计算性质

• Acid pKa: 6.703539
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.2954878
• LogD (pH = 7.4): 0.69978523
• Log P: 1.6924226
• 摩尔折射率: 90.8976 cm^3
• 极化性: 28.874699 Å^3
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 2
• 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