6-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 615301
• Molecular Formular: C17H24ClN5O
• Molecular Mass: 349.85836
• Monoisotopic Mass: 349.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)c1cc(O)nc(n1)C)Cl)C
• InChI: InChI=1S/C17H24ClN5O/c1-4-14-13(17(18)22(3)21-14)10-23-7-5-6-12(9-23)15-8-16(24)20-11(2)19-15/h8,12H,4-7,9-10H2,1-3H3,(H,19,20,24)
• InChIKey: UDEJEIVRPHXOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8288655
• LogD (pH = 7.4): 2.4581106
• Log P: 2.7969546
• Molar Refractivity: 107.3452 cm^3
• Polarizability: 36.371338 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -1.62
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4