4-[3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-8-methylquinolin-2-yl]piperazin-2-one

• ChemBase编号: 701312
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(cc2c(n1)c(ccc2)C)CN(CCN(C)C)C)N1CC(=O)NCC1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1N1CCNC(=O)C1)C)CCN(C)C
• InChI: InChI=1S/C20H29N5O/c1-15-6-5-7-16-12-17(13-24(4)11-10-23(2)3)20(22-19(15)16)25-9-8-21-18(26)14-25/h5-7,12H,8-11,13-14H2,1-4H3,(H,21,26)
• InChIKey: VEOSTSGVPAOGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-8-methylquinolin-2-yl]piperazin-2-one
• IUPAC传统名: 4-[3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-8-methylquinolin-2-yl]piperazin-2-one
• 别名: 4-(3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-8-methyl-2-quinolinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.367911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3316243
• LogD (pH = 7.4): 0.26736614
• Log P: 2.0300562
• 摩尔折射率: 107.1589 cm^3
• 极化性: 41.81009 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.57
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6