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

• ChemBase ID: 692715
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1(nccc1)c1cc(CN2CCC(c3nc(ncc3)N)CC2)ccc1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N6/c20-19-21-9-5-18(23-19)16-6-11-24(12-7-16)14-15-3-1-4-17(13-15)25-10-2-8-22-25/h1-5,8-10,13,16H,6-7,11-12,14H2,(H2,20,21,23)
• InChIKey: BQTGMMMQNQPXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77334774
• LogD (pH = 7.4): 0.90537494
• Log P: 2.3278832
• Molar Refractivity: 100.6608 cm^3
• Polarizability: 38.125237 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -1.74
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4