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

• ChemBase ID: 852687
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)NC(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C22H28N6/c1-16(2)26-22-23-12-17(13-24-22)15-28-10-8-19(9-11-28)21-20(14-25-27-21)18-6-4-3-5-7-18/h3-7,12-14,16,19H,8-11,15H2,1-2H3,(H,25,27)(H,23,24,26)
• InChIKey: JKXYURQWPLXFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4078175
• LogD (pH = 7.4): 2.1805894
• Log P: 2.9807253
• Molar Refractivity: 116.1359 cm^3
• Polarizability: 44.354584 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -3.3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6