3-[(acridin-9-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol

• ChemBase编号: 184799
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: C1(Nc2c3c(nc4c2cccc4)cccc3)C(C(C(OC1O)CO)O)O
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)Nc1c2ccccc2nc2c1cccc2
• InChI: InChI=1S/C19H20N2O5/c22-9-14-17(23)18(24)16(19(25)26-14)21-15-10-5-1-3-7-12(10)20-13-8-4-2-6-11(13)15/h1-8,14,16-19,22-25H,9H2,(H,20,21)
• InChIKey: FQKYLFKYEXZAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(acridin-9-yl)amino]-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC传统名: 3-(acridin-9-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol

登记号

• PubChem SID: 164240709
• PubChem CID: 44715093

理论计算性质

• Acid pKa: 11.708444
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.1281896
• LogD (pH = 7.4): -0.85495335
• Log P: 0.5650435
• 摩尔折射率: 93.9134 cm^3
• 极化性: 39.066658 Å^3
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds