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

• ChemBase ID: 688885
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(onc1C)c1cc(N2CCC(c3nc([nH]c(=O)c3)CC)CC2)ncc1
• Canonical SMILES: CCc1nc(cc(=O)[nH]1)C1CCN(CC1)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C19H22N6O2/c1-3-16-22-15(11-18(26)23-16)13-5-8-25(9-6-13)17-10-14(4-7-20-17)19-21-12(2)24-27-19/h4,7,10-11,13H,3,5-6,8-9H2,1-2H3,(H,22,23,26)
• InChIKey: DWLLDULFNIYTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.25737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4749672
• LogD (pH = 7.4): 2.4752903
• Log P: 2.4808345
• Molar Refractivity: 114.3134 cm^3
• Polarizability: 38.238274 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -3.08
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4