6-methyl-4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-4H-pyran-2-carboxamide

• ChemBase ID: 430958
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N4O3/c1-12-8-14(22)9-15(24-12)16(23)20-10-13-4-2-7-21(11-13)17-18-5-3-6-19-17/h3,5-6,8-9,13H,2,4,7,10-11H2,1H3,(H,20,23)
• InChIKey: MWAMYAHCZUGGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-4H-pyran-2-carboxamide
• IUPAC Traditional name: 6-methyl-4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyran-2-carboxamide
• Synonyms: 6-methyl-4-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471172
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0107355
• LogD (pH = 7.4): 1.0129434
• Log P: 1.0129716
• Molar Refractivity: 93.0579 cm^3
• Polarizability: 33.687965 Å^3
• Polar Surface Area: 84.42 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: 0.65
• LOG S: -2.15
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4