2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 864111
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n12c(nc(cc1=O)CN1CCC(c3ncc(cc3)C)(CC1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cc(=O)n2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-8-25-19(11-15)23-17(12-20(25)26)14-24-9-6-21(27,7-10-24)18-4-3-16(2)13-22-18/h3-5,8,11-13,27H,6-7,9-10,14H2,1-2H3
• InChIKey: XJPGZXPMHOYDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-8-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48480168
• LogD (pH = 7.4): 1.0523213
• Log P: 1.2932376
• Molar Refractivity: 107.0395 cm^3
• Polarizability: 39.984173 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.63
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3