2-{[6-(8-methoxy-2-methylquinolin-5-yl)pyridazin-3-yl]amino}ethan-1-ol

• ChemBase编号: 823026
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(nc(cc2)C)c(ccc1c1nnc(NCCO)cc1)OC
• Canonical SMILES: OCCNc1ccc(nn1)c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C17H18N4O2/c1-11-3-4-13-12(5-7-15(23-2)17(13)19-11)14-6-8-16(21-20-14)18-9-10-22/h3-8,22H,9-10H2,1-2H3,(H,18,21)
• InChIKey: GTAZIBJBGJOOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(8-methoxy-2-methylquinolin-5-yl)pyridazin-3-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(8-methoxy-2-methylquinolin-5-yl)pyridazin-3-yl]amino}ethanol
• 别名: 2-{[6-(8-methoxy-2-methylquinolin-5-yl)pyridazin-3-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.583462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3083789
• LogD (pH = 7.4): 1.3172524
• Log P: 1.3173664
• 摩尔折射率: 90.3042 cm^3
• 极化性: 35.85887 Å^3
• 极化表面积: 80.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.43
• 极化表面积: 80.16 Å^2
• 可自由旋转的化学键: 5