{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 735211
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN(Cc1ncncc1)C)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(Cc1ccncn1)C)c1cccs1
• InChI: InChI=1S/C21H20N4OS/c1-25(13-17-7-8-22-14-23-17)12-16-10-15-5-6-18(26-2)11-19(15)24-21(16)20-4-3-9-27-20/h3-11,14H,12-13H2,1-2H3
• InChIKey: UVJCPAIGTOOFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[7-methoxy-2-(2-thienyl)-3-quinolinyl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9527915
• LogD (pH = 7.4): 3.4132433
• Log P: 3.6072843
• 摩尔折射率: 107.394 cm^3
• 极化性: 43.971695 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.55
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6