(1H-imidazol-2-ylmethyl)({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl})methylamine

• ChemBase编号: 658006
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN(Cc1ncc[nH]1)C)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(Cc1ncc[nH]1)C)c1cccs1
• InChI: InChI=1S/C20H20N4OS/c1-24(13-19-21-7-8-22-19)12-15-10-14-5-6-16(25-2)11-17(14)23-20(15)18-4-3-9-26-18/h3-11H,12-13H2,1-2H3,(H,21,22)
• InChIKey: XTRNXLHGMCJPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl})methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl})methylamine
• 别名: (1H-imidazol-2-ylmethyl){[7-methoxy-2-(2-thienyl)-3-quinolinyl]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): 1.9200412
• LogD (pH = 7.4): 3.2205741
• Log P: 3.4040194
• 摩尔折射率: 103.5337 cm^3
• 极化性: 42.572453 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.8
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6