1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-3-[(4-methylphenyl)methyl]guanidine

• ChemBase编号: 60899
• 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)NCc1ccc(cc1)C
• Canonical SMILES: N=C(Nc1[nH]c(C)cc(=O)n1)NCc1ccc(cc1)C
• InChI: InChI=1S/C14H17N5O/c1-9-3-5-11(6-4-9)8-16-13(15)19-14-17-10(2)7-12(20)18-14/h3-7H,8H2,1-2H3,(H4,15,16,17,18,19,20)
• InChIKey: XTLMMJBTIMJMSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103557
• PubChem SID: 162026640
• PubChem CID: 56760842

理论计算性质

• Acid pKa: 6.6836543
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0442421
• LogD (pH = 7.4): -0.9511974
• Log P: 0.99900854
• 摩尔折射率: 88.9106 cm^3
• 极化性: 28.949226 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