{[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}(1-methoxypropan-2-yl)amine

• ChemBase编号: 415820
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc2c(cc1CNC(COC)C)ccc(c2)OC)N1CCN(CC1)CC
• Canonical SMILES: COCC(NCc1cc2ccc(cc2nc1N1CCN(CC1)CC)OC)C
• InChI: InChI=1S/C21H32N4O2/c1-5-24-8-10-25(11-9-24)21-18(14-22-16(2)15-26-3)12-17-6-7-19(27-4)13-20(17)23-21/h6-7,12-13,16,22H,5,8-11,14-15H2,1-4H3
• InChIKey: GTZRBOTZICNGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}(1-methoxypropan-2-yl)amine
• IUPAC传统名: {[2-(4-ethylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}(1-methoxypropan-2-yl)amine
• 别名: N-{[2-(4-ethyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-1-methoxy-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.377453
• LogD (pH = 7.4): 0.9914301
• Log P: 2.8076065
• 摩尔折射率: 110.6936 cm^3
• 极化性: 43.885567 Å^3
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.35
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 5