{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 720892
• 分子式: C23H21FN4
• 平均质量: 372.4380432
• 单一同位素质量: 372.17502491
• SMILES: n1c(c(cc2c1cc(cc2)F)CN(Cc1nccnc1)C)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F)Cc1nccnc1
• InChI: InChI=1S/C23H21FN4/c1-16-3-5-17(6-4-16)23-19(11-18-7-8-20(24)12-22(18)27-23)14-28(2)15-21-13-25-9-10-26-21/h3-13H,14-15H2,1-2H3
• InChIKey: DGLIXGDQDJEKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[7-fluoro-2-(4-methylphenyl)-3-quinolinyl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.574988
• LogD (pH = 7.4): 3.9718442
• Log P: 4.1320963
• 摩尔折射率: 108.3204 cm^3
• 极化性: 44.224976 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.04
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5