4-(4-fluorophenyl)-5-methyl-2-{5-methyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine

• ChemBase ID: 529558
• Molecular Formular: C26H31FN6O
• Molecular Mass: 462.5623432
• Monoisotopic Mass: 462.25433786
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C26H31FN6O/c1-18-16-28-26(30-24(18)20-6-8-21(27)9-7-20)33-19(2)23(17-29-33)25(34)32-14-10-22(11-15-32)31-12-4-3-5-13-31/h6-9,16-17,22H,3-5,10-15H2,1-2H3
• InChIKey: MLUUYIUQDDFQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-methyl-2-{5-methyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-methyl-2-{5-methyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl}pyrimidine
• Synonyms: 1'-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.48432
• LogD (pH = 7.4): 1.7413306
• Log P: 3.878265
• Molar Refractivity: 132.6664 cm^3
• Polarizability: 50.402428 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.01
• LOG S: -5.56
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4