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

• ChemBase ID: 526432
• Molecular Formular: C21H25FN6
• Molecular Mass: 380.4618032
• Monoisotopic Mass: 380.21247305
• SMILES: n1(nc(cc1C)C)c1c(cc(cc1)F)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCCN(C1)c1ncccn1)n1nc(cc1C)C
• InChI: InChI=1S/C21H25FN6/c1-15-11-16(2)28(26-15)20-7-6-18(22)12-17(20)13-25-19-5-3-10-27(14-19)21-23-8-4-9-24-21/h4,6-9,11-12,19,25H,3,5,10,13-14H2,1-2H3
• InChIKey: BIGDDXAMHDANCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12376087
• LogD (pH = 7.4): 1.484844
• Log P: 3.2216516
• Molar Refractivity: 109.9644 cm^3
• Polarizability: 41.36698 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -5.04
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5