4-methyl-2-[(3-methylphenyl)amino]pyrimidine-5-carboxylic acid

• ChemBase编号: 61049
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: c1(c(nc(nc1)Nc1cc(ccc1)C)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)Nc1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C13H13N3O2/c1-8-4-3-5-10(6-8)16-13-14-7-11(12(17)18)9(2)15-13/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: MNELOJHAFJOQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[(3-methylphenyl)amino]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-[(3-methylphenyl)amino]pyrimidine-5-carboxylic acid
• 别名: 4-Methyl-2-[(3-methylphenyl)amino]pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD09754801
• PubChem SID: 162026790
• PubChem CID: 16653177

理论计算性质

• Acid pKa: 3.7343237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69117445
• LogD (pH = 7.4): -0.82645506
• Log P: 2.4708216
• 摩尔折射率: 68.0434 cm^3
• 极化性: 25.14125 Å^3
• 极化表面积: 75.11 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