ethyl({[2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 563931
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(cc2c(n1)cccc2)CN(CCn1nccc1)CC)N1CCOCC1
• Canonical SMILES: CCN(Cc1cc2ccccc2nc1N1CCOCC1)CCn1cccn1
• InChI: InChI=1S/C21H27N5O/c1-2-24(10-11-26-9-5-8-22-26)17-19-16-18-6-3-4-7-20(18)23-21(19)25-12-14-27-15-13-25/h3-9,16H,2,10-15,17H2,1H3
• InChIKey: FNNFERRBKBDJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({[2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-[(2-morpholin-4-ylquinolin-3-yl)methyl]-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61219287
• LogD (pH = 7.4): 2.3873985
• Log P: 3.142687
• 摩尔折射率: 120.0796 cm^3
• 极化性: 42.479073 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.97
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7