4-[(E)-2-phenylethenyl]pyrimidin-2-amine

• ChemBase编号: 178102
• 分子式: C12H11N3
• 平均质量: 197.23584
• 单一同位素质量: 197.09529737
• SMILES: c1(nccc(n1)/C=C/c1ccccc1)N
• Canonical SMILES: Nc1nccc(n1)/C=C/c1ccccc1
• InChI: InChI=1S/C12H11N3/c13-12-14-9-8-11(15-12)7-6-10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)/b7-6+
• InChIKey: LNUXNUNUGIHCPA-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-phenylethenyl]pyrimidin-2-amine
• IUPAC传统名: 4-[(E)-2-phenylethenyl]pyrimidin-2-amine
• 别名: (E)-4-(2-Phenylethenyl)-2-pyrimidinamine; TCN 238

登记号

• CAS号: 125404-04-8
• PubChem SID: 164234012
• PubChem CID: 46911068

理论计算性质

• Acid pKa: 16.59934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4535055
• LogD (pH = 7.4): 2.472845
• Log P: 2.4730976
• 摩尔折射率: 62.3764 cm^3
• 极化性: 22.88106 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T012600

TCN 238 allosteric modulator of the mGlu4 receptor. TCN 238 may be useful in the treatment of motor dysfunction and in the treatment of Parkinson’s disease. TCN 238 is orally bioavailable.

参考文献

• East, S.P. et al.: Bioorg. Med. Chem. Lett., 20, 4901 (2010)