1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 401579
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H28N6/c1-3-19-15-23-17(2)26-22(19)27-11-9-20(10-12-27)24-13-18-14-25-28(16-18)21-7-5-4-6-8-21/h4-8,14-16,20,24H,3,9-13H2,1-2H3
• InChIKey: SGWVJKRLAPRMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18462256
• LogD (pH = 7.4): 1.8930109
• Log P: 3.6498992
• 摩尔折射率: 114.8617 cm^3
• 极化性: 43.578564 Å^3
• 极化表面积: 58.87 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: 2.98
• LOG S: -3.48
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6