3-methyl-2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}quinoline

• ChemBase编号: 516475
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(nc2c(cc1C)cccc2)N1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCN(CC1)c1nc2ccccc2cc1C
• InChI: InChI=1S/C22H27N5/c1-3-6-21-23-14-18(15-24-21)16-26-9-11-27(12-10-26)22-17(2)13-19-7-4-5-8-20(19)25-22/h4-5,7-8,13-15H,3,6,9-12,16H2,1-2H3
• InChIKey: OYQGQKIVMCBBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}quinoline
• IUPAC传统名: 3-methyl-2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}quinoline
• 别名: 3-methyl-2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2359388
• LogD (pH = 7.4): 4.5666747
• Log P: 4.659917
• 摩尔折射率: 110.9419 cm^3
• 极化性: 43.14733 Å^3
• 极化表面积: 45.15 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: 3.35
• LOG S: -3.69
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5