methyl[(4-methyl-1H-imidazol-2-yl)methyl][(2,6,8-trimethylquinolin-4-yl)methyl]amine

• ChemBase编号: 725672
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c12c(c(CN(Cc3nc(c[nH]3)C)C)cc(n1)C)cc(cc2C)C
• Canonical SMILES: CN(Cc1cc(C)nc2c1cc(C)cc2C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H24N4/c1-12-6-13(2)19-17(7-12)16(8-14(3)22-19)10-23(5)11-18-20-9-15(4)21-18/h6-9H,10-11H2,1-5H3,(H,20,21)
• InChIKey: BURQSJJRDVGFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(2,6,8-trimethylquinolin-4-yl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(2,6,8-trimethylquinolin-4-yl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-[(2,6,8-trimethyl-4-quinolinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3440636
• LogD (pH = 7.4): 2.8211944
• Log P: 3.04105
• 摩尔折射率: 94.6818 cm^3
• 极化性: 37.52129 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4