N-[(2R)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxobutan-2-yl]acetamide

• ChemBase ID: 620696
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)[C@H](NC(=O)C)CC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC[C@H](C(=O)N1Cc2c(C1)nc(nc2)CC(C)C)NC(=O)C
• InChI: InChI=1S/C16H24N4O2/c1-5-13(18-11(4)21)16(22)20-8-12-7-17-15(6-10(2)3)19-14(12)9-20/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,21)/t13-/m1/s1
• InChIKey: IMKXDMXYXPHUGY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2R)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxobutan-2-yl]acetamide
• Synonyms: N-{(1R)-1-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0791094
• LogD (pH = 7.4): 1.0791699
• Log P: 1.079177
• Molar Refractivity: 83.7909 cm^3
• Polarizability: 32.26019 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.86
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5