N-[(2S)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl]acetamide

• ChemBase ID: 454966
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(C(=O)[C@@H](NC(=O)C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-9(17-10(2)20)13(21)19-7-11-6-16-14(15(3,4)5)18-12(11)8-19/h6,9H,7-8H2,1-5H3,(H,17,20)/t9-/m0/s1
• InChIKey: SCHAAFIKSOBQCF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl]acetamide
• Synonyms: N-[(1S)-2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-2-oxoethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.495337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9843377
• LogD (pH = 7.4): 0.9843701
• Log P: 0.98437375
• Molar Refractivity: 79.1928 cm^3
• Polarizability: 30.423994 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.45
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3