(4E)-4-[(6-methylpyridin-2-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase编号: 36785
• 分子式: C16H13N3OS
• 平均质量: 295.35892
• 单一同位素质量: 295.07793305
• SMILES: N1(C(=N/C(=C/c2nc(ccc2)C)/C1=O)S)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C16H13N3OS/c1-11-6-5-7-12(17-11)10-14-15(20)19(16(21)18-14)13-8-3-2-4-9-13/h2-10H,1H3,(H,18,21)/b14-10+
• InChIKey: NDOUIFWBSLITCV-GXDHUFHOSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-[(6-methylpyridin-2-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC传统名: (5E)-5-[(6-methylpyridin-2-yl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• 别名: (5E)-2-Mercapto-5-[(6-methylpyridin-2-yl)-methylene]-3-phenyl-3,5-dihydro-4H-imidazol-4-one

登记号

• MDL号: MFCD12028038
• PubChem SID: 161000092
• PubChem CID: 25220419

理论计算性质

• Acid pKa: 6.1093574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9450064
• LogD (pH = 7.4): 2.107497
• Log P: 3.0396147
• 摩尔折射率: 85.038 cm^3
• 极化性: 32.26828 Å^3
• 极化表面积: 45.56 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