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

• ChemBase ID: 451462
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-14-18(20(26)23-15(2)22-14)13-19(25)24-12-6-4-8-17(24)10-9-16-7-3-5-11-21-16/h3,5,7,11,17H,4,6,8-10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: XHRAQZXUZYLELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8299145
• LogD (pH = 7.4): 0.87091076
• Log P: 0.8773554
• Molar Refractivity: 100.608 cm^3
• Polarizability: 38.500233 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -2.12
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5