(1H-imidazol-2-ylmethyl)[(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 501044
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c12c(c(CN(Cc3ncc[nH]3)C)ccc2OC)cccn1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H18N4O/c1-20(11-15-17-8-9-18-15)10-12-5-6-14(21-2)16-13(12)4-3-7-19-16/h3-9H,10-11H2,1-2H3,(H,17,18)
• InChIKey: ABENOSRQQGEPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: (1H-imidazol-2-ylmethyl)[(8-methoxyquinolin-5-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07262595
• LogD (pH = 7.4): 1.3966093
• Log P: 1.5937955
• 摩尔折射率: 81.8796 cm^3
• 极化性: 32.945484 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.75
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5