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

• ChemBase ID: 689157
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc(N2CCC(CC2)NCCn2nccc2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCCn1cccn1
• InChI: InChI=1S/C21H26N6O/c1-16-15-20(25-21(24-16)18-5-2-3-6-19(18)28)26-12-7-17(8-13-26)22-10-14-27-11-4-9-23-27/h2-6,9,11,15,17,22,28H,7-8,10,12-14H2,1H3
• InChIKey: PQEGGNUZKVAEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3462653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.35939482
• LogD (pH = 7.4): 1.2492516
• Log P: 1.4624499
• Molar Refractivity: 132.5967 cm^3
• Polarizability: 42.331993 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -2.67
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6