2-[(3,4-dimethylphenyl)amino]-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 60917
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1([nH]c(=O)c(c(n1)C)C)Nc1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)Nc1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C14H17N3O/c1-8-5-6-12(7-9(8)2)16-14-15-11(4)10(3)13(18)17-14/h5-7H,1-4H3,(H2,15,16,17,18)
• InChIKey: XLZOAIQEJKGKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethylphenyl)amino]-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(3,4-dimethylphenyl)amino]-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-[(3,4-Dimethylphenyl)amino]-5,6-dimethylpyrimidin-4(3H)-one

登记号

• MDL号: MFCD19103565
• PubChem SID: 162026658
• PubChem CID: 56760847

理论计算性质

• Acid pKa: 11.233086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0213614
• LogD (pH = 7.4): 3.0230029
• Log P: 3.023081
• 摩尔折射率: 74.7401 cm^3
• 极化性: 27.004433 Å^3
• 极化表面积: 53.49 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