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

• ChemBase编号: 723642
• 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(Cc1n(ccn1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nccn1C)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C21H22N4S/c1-15-6-4-7-16-12-17(13-24(2)14-19-22-9-10-25(19)3)21(23-20(15)16)18-8-5-11-26-18/h4-12H,13-14H2,1-3H3
• InChIKey: OFMNVEYXUGCFSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.771023
• LogD (pH = 7.4): 4.112645
• Log P: 4.298788
• 摩尔折射率: 107.0084 cm^3
• 极化性: 43.623272 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.91
• LOG S: -4.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5