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

• ChemBase ID: 624207
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)N2CC(c3ncncc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H18N4O2/c1-11-7-13(8-15(21)19-11)16(22)20-6-2-3-12(9-20)14-4-5-17-10-18-14/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,19,21)
• InChIKey: ZGHOOVFHQHKSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-4-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-methyl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07216211
• LogD (pH = 7.4): -0.0722372
• Log P: -0.07213256
• Molar Refractivity: 84.3772 cm^3
• Polarizability: 31.12949 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -1.93
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2