N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 590197
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cnc2n(c1=O)cccc2O)C
• InChI: InChI=1S/C15H15N5O3/c1-9-6-10(19(2)18-9)7-17-14(22)11-8-16-13-12(21)4-3-5-20(13)15(11)23/h3-6,8,21H,7H2,1-2H3,(H,17,22)
• InChIKey: IGZAJPOHXNAWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280469
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5019963
• LogD (pH = 7.4): -0.5067676
• Log P: -0.50107706
• Molar Refractivity: 95.6747 cm^3
• Polarizability: 30.729916 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -2.06
• Polar Surface Area: 101.52 Å^2
• Rotatable Bonds: 3