5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase ID: 476985
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: N1(C(=O)c2c(nc(nc2)c2sccc2)O)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C15H17N3O3S/c1-9-7-18(8-10(2)21-9)15(20)11-6-16-13(17-14(11)19)12-4-3-5-22-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,17,19)/t9-,10+
• InChIKey: WRPULZJTDVEPBY-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• Synonyms: 5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.663739
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8118584
• LogD (pH = 7.4): 2.8116314
• Log P: 2.8118615
• Molar Refractivity: 94.1016 cm^3
• Polarizability: 31.999563 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.02
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2