N-({2-[(dimethylamino)methyl]phenyl}methyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 748655
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2c(CN(C)C)cccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1ccccc1CN(C)C)C
• InChI: InChI=1S/C22H33N5/c1-5-18-14-23-17(2)25-22(18)27-12-10-21(11-13-27)24-15-19-8-6-7-9-20(19)16-26(3)4/h6-9,14,21,24H,5,10-13,15-16H2,1-4H3
• InChIKey: YIWOXHNVBAHNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4911768
• LogD (pH = 7.4): -0.09893519
• Log P: 3.5875773
• 摩尔折射率: 115.0427 cm^3
• 极化性: 43.559 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.44
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7