2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanoic acid

• ChemBase编号: 119901
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(nc(cc(n1)C)C)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(Nc1nc(C)cc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C15H17N3O2/c1-10-8-11(2)17-15(16-10)18-13(14(19)20)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: WWAIMIHOWSCVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanoic acid
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanoic acid
• 别名: 2-((4,6-dimethylpyrimidin-2-yl)amino)-3-phenylpropanoic acid

登记号

• PubChem SID: 162108199
• PubChem CID: 42648446

理论计算性质

• Acid pKa: 3.7651389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4520161
• LogD (pH = 7.4): -1.0193067
• Log P: 0.76070035
• 摩尔折射率: 77.2426 cm^3
• 极化性: 28.839489 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds