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

• ChemBase编号: 597763
• 分子式: C23H26N4S
• 平均质量: 390.54434
• 单一同位素质量: 390.18781785
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(CCCc1n(ccn1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccs1)C)CCCc1nccn1C
• InChI: InChI=1S/C23H26N4S/c1-17-7-4-8-18-15-19(23(25-22(17)18)20-9-6-14-28-20)16-26(2)12-5-10-21-24-11-13-27(21)3/h4,6-9,11,13-15H,5,10,12,16H2,1-3H3
• InChIKey: HBZDFAIHASTLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[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})[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.516597
• LogD (pH = 7.4): 2.3852727
• Log P: 4.824462
• 摩尔折射率: 116.4628 cm^3
• 极化性: 47.23788 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.57
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7