5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase ID: 681645
• Molecular Formular: C20H21FN6O
• Molecular Mass: 380.4187432
• Monoisotopic Mass: 380.17608754
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C20H21FN6O/c1-12-16(9-23-20(22)25-12)19(28)27-8-2-3-14(11-27)18-17(10-24-26-18)13-4-6-15(21)7-5-13/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,24,26)(H2,22,23,25)
• InChIKey: BEFUEFLWASSEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• Synonyms: 5-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5757875
• LogD (pH = 7.4): 1.5778365
• Log P: 1.5778627
• Molar Refractivity: 106.5133 cm^3
• Polarizability: 39.76801 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 3