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

• ChemBase编号: 61073
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(c(nc(nc1)NCCc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)NCCc1ccccc1
• InChI: InChI=1S/C14H15N3O2/c1-10-12(13(18)19)9-16-14(17-10)15-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: AAHPUMDXJGMDPR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15194783
• PubChem SID: 162026814
• PubChem CID: 46397633

理论计算性质

• Acid pKa: 3.917815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23348074
• LogD (pH = 7.4): -1.2881664
• Log P: 1.6673166
• 摩尔折射率: 74.0774 cm^3
• 极化性: 26.981033 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false