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

• ChemBase ID: 524255
• Molecular Formular: C21H25FN6
• Molecular Mass: 380.4618032
• Monoisotopic Mass: 380.21247305
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN6/c1-2-23-21-24-10-15(11-25-21)13-28-9-3-4-17(14-28)20-19(12-26-27-20)16-5-7-18(22)8-6-16/h5-8,10-12,17H,2-4,9,13-14H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: YLPATLTYFBSEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12163772
• LogD (pH = 7.4): 1.6308187
• Log P: 2.748409
• Molar Refractivity: 111.8347 cm^3
• Polarizability: 42.12264 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: 2.77
• LOG S: -3.33
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6