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

• ChemBase ID: 671651
• Molecular Formular: C19H21ClN6
• Molecular Mass: 368.86324
• Monoisotopic Mass: 368.15162238
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21ClN6/c20-16-6-4-14(5-7-16)18-15(12-24-25-18)11-23-17-3-1-10-26(13-17)19-21-8-2-9-22-19/h2,4-9,12,17,23H,1,3,10-11,13H2,(H,24,25)
• InChIKey: DBQLBCFTLKXXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.478105
• LogD (pH = 7.4): 1.7620986
• Log P: 3.603504
• Molar Refractivity: 104.9015 cm^3
• Polarizability: 40.736515 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.27
• LOG S: -3.83
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5