ethyl 2-[1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 660826
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C17H23N3O4/c1-2-24-14(21)9-12-5-3-4-8-20(12)17(23)13-10-18-15(11-6-7-11)19-16(13)22/h10-12H,2-9H2,1H3,(H,18,19,22)
• InChIKey: YNJLBMCHPPBDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6260572
• LogD (pH = 7.4): 0.61544865
• Log P: 0.62619615
• Molar Refractivity: 86.5527 cm^3
• Polarizability: 33.59337 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -3.02
• Polar Surface Area: 92.36 Å^2
• Rotatable Bonds: 6