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

• ChemBase ID: 671351
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H24N6O/c1-27-17-4-2-15(3-5-17)19-16(12-23-25-19)13-26-10-7-14(8-11-26)18-6-9-22-20(21)24-18/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,23,25)(H2,21,22,24)
• InChIKey: QEKRURUXCLDYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.525025
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5927367
• LogD (pH = 7.4): 1.1272665
• Log P: 2.421653
• Molar Refractivity: 107.2139 cm^3
• Polarizability: 41.315796 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -1.89
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5