4-(6-{[(2R)-1-hydroxybutan-2-yl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

• ChemBase编号: 4778
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1cc(C(=O)O)ccc1c1cnc2ccc(nn12)N[C@H](CC)CO
• Canonical SMILES: CC[C@@H](Nc1ccc2n(n1)c(cn2)c1ccc(cc1)C(=O)O)CO
• InChI: InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1
• InChIKey: KKZYGUVAFJCULH-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{[(2R)-1-hydroxybutan-2-yl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
• IUPAC传统名: 4-(6-{[(2R)-1-hydroxybutan-2-yl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
• 别名: 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

登记号

• PubChem SID: 160968210; 99443596
• PubChem CID: 24180718

理论计算性质

JChem

• Acid pKa: 3.8589134
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8703369
• LogD (pH = 7.4): -0.15866244
• Log P: 0.9212566
• 摩尔折射率: 101.7859 cm^3
• 极化性: 34.777348 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.99
• LOG S: -3.65
• 溶解度: 7.30e-02 g/l

详细说明

DrugBank - DB07125

Drug information: experimental