2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 746376
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)CN2C[C@H](O[C@H](C2)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H24N4O2/c1-4-15-17-5-13-8-20(9-14(13)18-15)16(21)10-19-6-11(2)22-12(3)7-19/h5,11-12H,4,6-10H2,1-3H3/t11-,12+
• InChIKey: KQCIWUHYIJMQLJ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• Synonyms: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1802897
• LogD (pH = 7.4): 0.7680099
• Log P: 0.78420967
• Molar Refractivity: 84.161 cm^3
• Polarizability: 32.535923 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.4
• LOG S: -1.76
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3