4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 725659
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)cc(nc1N)C
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H24N6O/c1-13-10-18(24-20(21)23-13)26-8-6-14(7-9-26)19-17(12-22-25-19)15-4-3-5-16(11-15)27-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,22,25)(H2,21,23,24)
• InChIKey: MVNCCERJLKKHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.374513
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7976136
• LogD (pH = 7.4): 1.9323038
• Log P: 2.6404417
• Molar Refractivity: 108.7292 cm^3
• Polarizability: 40.846237 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.5
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 4