2-[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

• ChemBase编号: 1417
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: C[C@@H](O)[C@H](N)C1=N/C(=C\c2c[nH]c3cccc(N)c23)/C(=O)N1CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)/C(=C/c2c[nH]c3c2c(N)ccc3)/N=C1[C@H]([C@H](O)C)N
• InChI: InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1
• InChIKey: JUWJATLABHTRDF-JURWUIOISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
• IUPAC传统名: [(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxoimidazol-1-yl]acetic acid
• 别名: (5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One

登记号

• PubChem SID: 46505368; 160964877
• PubChem CID: 46936180

理论计算性质

JChem

• LogD (pH = 7.4): -3.4576795
• Log P: -3.2596273
• 摩尔折射率: 95.6922 cm^3
• 极化性: 36.957703 Å^3
• 极化表面积: 158.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7553506
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.2568965

ALOGPS 2.1

• Log P: -0.62
• LOG S: -3.23
• 溶解度: 2.11e-01 g/l

详细说明

DrugBank - DB01641

Drug information: experimental