4-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 740314
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1ccnc(n1)N)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-27-17-3-4-19(26-10-2-8-23-26)16(13-17)14-25-11-6-15(7-12-25)18-5-9-22-20(21)24-18/h2-5,8-10,13,15H,6-7,11-12,14H2,1H3,(H2,21,22,24)
• InChIKey: DKWIKBPCELLGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: 4-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7773771
• LogD (pH = 7.4): 0.96566373
• Log P: 2.1702118
• Molar Refractivity: 107.124 cm^3
• Polarizability: 40.63105 Å^3
• Polar Surface Area: 82.09 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: 1.21
• LOG S: -1.88
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5