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

• ChemBase编号: 731344
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)NCCC)CC1)c1ccccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-2-10-23-22-24-13-17(14-25-22)16-28-11-8-19(9-12-28)21-20(15-26-27-21)18-6-4-3-5-7-18/h3-7,13-15,19H,2,8-12,16H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: ANLLPUMZJBLAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.440751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51281047
• LogD (pH = 7.4): 2.2856266
• Log P: 3.0866728
• 摩尔折射率: 116.2411 cm^3
• 极化性: 44.354652 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.96
• LOG S: -3.46
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7