1-ethyl-3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 422075
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H24N4O3/c1-4-23-12(2)5-6-15(19(23)26)18(25)22-9-7-14(8-10-22)16-11-17(24)21-13(3)20-16/h5-6,11,14H,4,7-10H2,1-3H3,(H,20,21,24)
• InChIKey: IQGSWLCPCTUFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-6-methylpyridin-2-one
• Synonyms: 1-ethyl-3-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5068135
• LogD (pH = 7.4): 1.5068152
• Log P: 1.5068259
• Molar Refractivity: 101.1704 cm^3
• Polarizability: 37.194363 Å^3
• Polar Surface Area: 86.63 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: -0.52
• LOG S: -2.67
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3