3-(2-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazinan-2-one

• ChemBase ID: 750134
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCN1C(=O)OCCC1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H23N5O3/c21-12-3-8-19(9-4-12)13-2-5-16-14(18-13)17-6-10-20-7-1-11-23-15(20)22/h2,5,12,21H,1,3-4,6-11H2,(H,16,17,18)
• InChIKey: GYDQTYBUVINIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-(2-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazinan-2-one
• Synonyms: 3-(2-{[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9778185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2690613
• LogD (pH = 7.4): -0.19601545
• Log P: -0.024874622
• Molar Refractivity: 88.1388 cm^3
• Polarizability: 32.2141 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.41
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5