5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 771076
• Molecular Formular: C22H27FN6
• Molecular Mass: 394.4883832
• Monoisotopic Mass: 394.22812311
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)NC(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN6/c1-15(2)27-22-24-11-16(12-25-22)14-29-8-6-17(7-9-29)21-20(13-26-28-21)18-4-3-5-19(23)10-18/h3-5,10-13,15,17H,6-9,14H2,1-2H3,(H,26,28)(H,24,25,27)
• InChIKey: UPLKSHXUVGGKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.319156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.55345374
• LogD (pH = 7.4): 2.3260891
• Log P: 3.1234272
• Molar Refractivity: 116.3523 cm^3
• Polarizability: 43.968227 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: 2.8
• LOG S: -3.46
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6