2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

• ChemBase编号: 3551
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C[C@H](O)[C@@H](N)C1=N/C(=C\c2c[nH]c3ccccc23)/C(=O)N1CC=O
• Canonical SMILES: O=CCN1C(=O)/C(=C/c2c[nH]c3c2cccc3)/N=C1[C@@H]([C@@H](O)C)N
• InChI: InChI=1S/C17H18N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,7-10,15,19,23H,6,18H2,1H3/b14-8-/t10-,15+/m0/s1
• InChIKey: GVDCARLAKXZKKL-ZWUDRCEUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
• IUPAC传统名: 2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxoimidazol-1-yl]acetaldehyde
• 别名: [2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

登记号

• PubChem SID: 46508442; 160966989
• PubChem CID: 46936828

理论计算性质

JChem

• Acid pKa: 13.524187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5172276
• LogD (pH = 7.4): -0.8738384
• Log P: -0.5901673
• 摩尔折射率: 88.5582 cm^3
• 极化性: 35.04571 Å^3
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.99
• LOG S: -3.43
• 溶解度: 1.21e-01 g/l

详细说明

DrugBank - DB03914

Drug information: experimental