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

• ChemBase ID: 622509
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc(ncc2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C22H27N5/c1-16(2)22-23-11-8-19(25-22)15-27-12-9-18(10-13-27)21-20(14-24-26-21)17-6-4-3-5-7-17/h3-8,11,14,16,18H,9-10,12-13,15H2,1-2H3,(H,24,26)
• InChIKey: FKTRDOLAHROVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.921656
• LogD (pH = 7.4): 3.5369833
• Log P: 3.8585885
• Molar Refractivity: 110.1323 cm^3
• Polarizability: 43.154903 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.96
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5