2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 413163
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(nc(ccn1)N)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1nccc(n1)N
• InChI: InChI=1S/C19H22N6/c1-13-4-6-14(7-5-13)16-11-22-24-18(16)15-3-2-10-25(12-15)19-21-9-8-17(20)23-19/h4-9,11,15H,2-3,10,12H2,1H3,(H,22,24)(H2,20,21,23)
• InChIKey: YTDYVORNAVTVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.95935
• LogD (pH = 7.4): 3.035352
• Log P: 3.221721
• Molar Refractivity: 102.6169 cm^3
• Polarizability: 38.339634 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.23
• LOG S: -5.25
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3