{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine

• ChemBase ID: 574386
• Molecular Formular: C21H25FN6O
• Molecular Mass: 396.4612032
• Monoisotopic Mass: 396.20738767
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCC1CN(c2ncccn2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H25FN6O/c1-29-17-5-6-18(19(22)10-17)20-16(13-26-27-20)12-23-11-15-4-2-9-28(14-15)21-24-7-3-8-25-21/h3,5-8,10,13,15,23H,2,4,9,11-12,14H2,1H3,(H,26,27)
• InChIKey: KBPLXSDXISCYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC Traditional name: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• Synonyms: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210339
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16671519
• LogD (pH = 7.4): 0.79995495
• Log P: 3.0292444
• Molar Refractivity: 111.7163 cm^3
• Polarizability: 42.8858 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -4.46
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6