{1-[2-({[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]piperidin-4-yl}methanol

• ChemBase ID: 551329
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCc1c(N2CCC(CC2)CO)cccc1
• Canonical SMILES: OCC1CCN(CC1)c1ccccc1CNc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C21H26N6O/c1-26-14-18(13-24-26)19-6-9-22-21(25-19)23-12-17-4-2-3-5-20(17)27-10-7-16(15-28)8-11-27/h2-6,9,13-14,16,28H,7-8,10-12,15H2,1H3,(H,22,23,25)
• InChIKey: JTYYYBLDXUSIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-({[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[2-({[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]piperidin-4-yl}methanol
• Synonyms: {1-[2-({[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)phenyl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424354
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1945908
• LogD (pH = 7.4): 2.272331
• Log P: 2.2734127
• Molar Refractivity: 124.1132 cm^3
• Polarizability: 42.720825 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: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.88
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6