(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol

• ChemBase编号: 4264
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12
• Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CNc1ccccc1)O
• InChI: InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
• InChIKey: ADKWVGPRAQKVKB-YIYPIFLZSA-N

名称和登记号

名称

• IUPAC标准名: (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol
• IUPAC传统名: (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol
• 别名: ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE

登记号

• PubChem SID: 46508475; 160967696
• PubChem CID: 5459372

理论计算性质

JChem

• Acid pKa: 12.325631
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.2743436
• LogD (pH = 7.4): -1.1888014
• Log P: -1.1875818
• 摩尔折射率: 80.0004 cm^3
• 极化性: 30.649406 Å^3
• 极化表面积: 110.77 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: 0.12
• LOG S: -1.66
• 溶解度: 6.65e+00 g/l

详细说明

DrugBank - DB04712

Drug information: experimental