{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 580040
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nc2c(cc1CNCCCn1cncc1)c(ccc2OC)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCCCn1cncc1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C22H29N5O2/c1-28-19-6-7-20(29-2)21-18(19)14-17(22(25-21)27-11-3-4-12-27)15-23-8-5-10-26-13-9-24-16-26/h6-7,9,13-14,16,23H,3-5,8,10-12,15H2,1-2H3
• InChIKey: INMNFSSTDAEGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[3-(imidazol-1-yl)propyl]amine
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-3-(1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1947346
• LogD (pH = 7.4): 0.59608865
• Log P: 2.4490924
• 摩尔折射率: 115.2427 cm^3
• 极化性: 44.977295 Å^3
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.38
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 7