2-[4-methyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

• ChemBase ID: 621331
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc(N2CCC(NCc3n[nH]c(c3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C21H26N6O/c1-14-12-20(24-21(23-14)18-5-3-4-6-19(18)28)27-9-7-16(8-10-27)22-13-17-11-15(2)25-26-17/h3-6,11-12,16,22,28H,7-10,13H2,1-2H3,(H,25,26)
• InChIKey: UGPYRLXIZLGKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• IUPAC Traditional name: 2-[4-methyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol
• Synonyms: 2-[4-methyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.313706
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.15660089
• LogD (pH = 7.4): 1.8643966
• Log P: 1.9601992
• Molar Refractivity: 122.5318 cm^3
• Polarizability: 42.330757 Å^3
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.94
• LOG S: -2.88
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 5