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

• ChemBase编号: 574817
• 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(NCc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H28N6/c1-3-19-16-23-17(2)26-22(19)27-13-9-20(10-14-27)24-15-18-5-7-21(8-6-18)28-12-4-11-25-28/h4-8,11-12,16,20,24H,3,9-10,13-15H2,1-2H3
• InChIKey: PRPJDQIXJXRWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31600618
• LogD (pH = 7.4): 1.3161812
• Log P: 3.6498992
• 摩尔折射率: 114.8617 cm^3
• 极化性: 43.578003 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