5-[(3S)-3-ethylmorpholine-4-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 720821
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C13H15N3O3S/c1-2-9-8-19-5-3-15(9)12(18)10-7-11(17)14-13-16(10)4-6-20-13/h4,6-7,9H,2-3,5,8H2,1H3/t9-/m0/s1
• InChIKey: TXQXYKOCTMWAGP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S)-3-ethylmorpholine-4-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-[(3S)-3-ethylmorpholine-4-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5731428
• LogD (pH = 7.4): 0.5731434
• Log P: 0.5731434
• Molar Refractivity: 76.9515 cm^3
• Polarizability: 28.997587 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.23
• LOG S: -2.45
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2