5-(4-fluorophenyl)-2-methyl-4-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 376260
• Molecular Formular: C23H26FN5O
• Molecular Mass: 407.4838432
• Monoisotopic Mass: 407.2121387
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)c3ccc(cc3)F)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C23H26FN5O/c1-14(2)20-11-21(28-27-20)23(30)29-10-4-5-17(13-29)22-19(12-25-15(3)26-22)16-6-8-18(24)9-7-16/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H,27,28)
• InChIKey: RIXAPRPBOFYQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.741079
• LogD (pH = 7.4): 3.7393262
• Log P: 3.7413337
• Molar Refractivity: 115.1626 cm^3
• Polarizability: 44.065243 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -7.02
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3