2-methyl-6-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase ID: 865254
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)c1cc(O)nc(n1)C)n1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-4-5-20(26-9-3-8-22-26)18(12-15)14-25-10-6-17(7-11-25)19-13-21(27)24-16(2)23-19/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3,(H,23,24,27)
• InChIKey: HPVNXLUSXDDBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.698467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5530517
• LogD (pH = 7.4): 2.2508364
• Log P: 3.7465112
• Molar Refractivity: 107.9744 cm^3
• Polarizability: 41.114758 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: 1.14
• LOG S: -1.82
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4