2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

• ChemBase编号: 3628
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: NCC1=N/C(=C\c2ccc(O)cc2)/C(=O)N1CC=O
• Canonical SMILES: O=CCN1C(=N/C(=C\c2ccc(cc2)O)/C1=O)CN
• InChI: InChI=1S/C13H13N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6-7,18H,5,8,14H2/b11-7-
• InChIKey: GUQKPGOLRIKTFQ-XFFZJAGNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
• IUPAC传统名: 2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetaldehyde
• 别名: [2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

登记号

• PubChem SID: 160967066; 46508376
• PubChem CID: 17753918

理论计算性质

JChem

• Acid pKa: 9.237623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.717549
• LogD (pH = 7.4): -1.0793843
• Log P: -0.8306721
• 摩尔折射率: 70.5044 cm^3
• 极化性: 26.479347 Å^3
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.23
• LOG S: -2.89
• 溶解度: 3.30e-01 g/l

详细说明

DrugBank - DB03998

Drug information: experimental