3-(2-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3-oxazinan-2-one

• ChemBase ID: 640981
• Molecular Formular: C17H17N7O2
• Molecular Mass: 351.36258
• Monoisotopic Mass: 351.14437282
• SMILES: c1(nnn(c1)CCN1C(=O)OCCC1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C1OCCCN1CCn1nnc(c1)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H17N7O2/c25-17-23(6-3-9-26-17)7-8-24-12-15(21-22-24)13-10-19-16(20-11-13)14-4-1-2-5-18-14/h1-2,4-5,10-12H,3,6-9H2
• InChIKey: YOISWTJMARPOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-(2-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}ethyl)-1,3-oxazinan-2-one
• Synonyms: 3-{2-[4-(2-pyridin-2-ylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2555802
• LogD (pH = 7.4): 1.2556221
• Log P: 1.2556226
• Molar Refractivity: 114.4394 cm^3
• Polarizability: 37.048256 Å^3
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.48
• LOG S: -2.17
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 5