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

• ChemBase编号: 60890
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: N=C(Nc1nc(=O)cc([nH]1)C)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-12-11-16(24)22-18(20-12)23-17(19)21-13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-11H,1H3,(H4,19,20,21,22,23,24)
• InChIKey: KJFCEDOEAVKEPY-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-phenoxyphenyl)guanidine
• IUPAC传统名: 1-(4-methyl-6-oxo-3H-pyrimidin-2-yl)-3-(4-phenoxyphenyl)guanidine
• 别名: N-(6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-N'-(4-phenoxyphenyl)guanidine

登记号

• MDL号: MFCD03615519
• PubChem SID: 162026631
• PubChem CID: 5738300

理论计算性质

• Acid pKa: 8.705157
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.66968954
• LogD (pH = 7.4): 2.165307
• Log P: 2.3484454
• 摩尔折射率: 107.056 cm^3
• 极化性: 35.669884 Å^3
• 极化表面积: 98.6 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