methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 667182
• 分子式: C21H22N4S
• 平均质量: 362.49118
• 单一同位素质量: 362.15651772
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1nc(c[nH]1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccs1)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C21H22N4S/c1-14-6-4-7-16-10-17(12-25(3)13-19-22-11-15(2)23-19)21(24-20(14)16)18-8-5-9-26-18/h4-11H,12-13H2,1-3H3,(H,22,23)
• InChIKey: FRROOFMLMNRGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.578263
• LogD (pH = 7.4): 4.008794
• Log P: 4.206482
• 摩尔折射率: 106.7032 cm^3
• 极化性: 43.628414 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5