2-methyl-6-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase ID: 638927
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(ncc(c1)CN1CCC(c2nc(nc(c2)O)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H25N5O/c1-15-4-3-5-19(10-15)26-14-17(12-22-26)13-25-8-6-18(7-9-25)20-11-21(27)24-16(2)23-20/h3-5,10-12,14,18H,6-9,13H2,1-2H3,(H,23,24,27)
• InChIKey: RGVWMKUBJANZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.694063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2626843
• LogD (pH = 7.4): 3.0384927
• Log P: 3.7465112
• Molar Refractivity: 107.9744 cm^3
• Polarizability: 41.11559 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