2-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 552926
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(nc(cc1O)CNCCCn1c(ncc1)CC)ccc(c2)C
• Canonical SMILES: CCc1nccn1CCCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H24N4O/c1-3-19-21-8-10-23(19)9-4-7-20-13-15-12-18(24)16-11-14(2)5-6-17(16)22-15/h5-6,8,10-12,20H,3-4,7,9,13H2,1-2H3,(H,22,24)
• InChIKey: BCLOIDDJGHTKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[3-(2-ethylimidazol-1-yl)propyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.374096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91460663
• LogD (pH = 7.4): 1.5818887
• Log P: 2.7710645
• 摩尔折射率: 95.6007 cm^3
• 极化性: 38.16152 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.05
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7