2,6-dimethyl-5-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 731636
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H20N4O2/c1-11-13(17(23)20-12(2)19-11)10-16(22)21-9-5-7-15(21)14-6-3-4-8-18-14/h3-4,6,8,15H,5,7,9-10H2,1-2H3,(H,19,20,23)
• InChIKey: CJBABPONZFGTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.044944085
• LogD (pH = 7.4): 0.053306576
• Log P: 0.059302
• Molar Refractivity: 86.6277 cm^3
• Polarizability: 32.982376 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -0.55
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3