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

• ChemBase ID: 731344
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51281047
• LogD (pH = 7.4): 2.2856266
• Log P: 3.0866728
• Molar Refractivity: 116.2411 cm^3
• Polarizability: 44.354652 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -3.46
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7