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

• ChemBase编号: 690538
• 分子式: C20H20N4S
• 平均质量: 348.4646
• 单一同位素质量: 348.14086766
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1ncc[nH]1)C)c1sccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C20H20N4S/c1-14-5-3-6-15-11-16(12-24(2)13-18-21-8-9-22-18)20(23-19(14)15)17-7-4-10-25-17/h3-11H,12-13H2,1-2H3,(H,21,22)
• InChIKey: XGRBPGIHMBLORO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5952408
• LogD (pH = 7.4): 3.893129
• Log P: 4.075112
• 摩尔折射率: 102.1117 cm^3
• 极化性: 41.86144 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: 3.67
• LOG S: -3.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5