1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase ID: 676462
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: c12=NCCCn1c(CC(=O)N1CCC(N3C[C@@H](O[C@@H](C3)C)C)CC1)cs2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H30N4O2S/c1-14-11-22(12-15(2)25-14)16-4-8-21(9-5-16)18(24)10-17-13-26-19-20-6-3-7-23(17)19/h13-16H,3-12H2,1-2H3/t14-,15+
• InChIKey: WACOLYIVZBJRSY-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• Synonyms: 3-(2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxoethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.4479334
• LogD (pH = 7.4): -0.5165156
• Log P: 0.29205057
• Molar Refractivity: 106.9097 cm^3
• Polarizability: 40.954716 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.95
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 3