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

• ChemBase ID: 457309
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CSCC[C@@H](C(=O)N1Cc2c(C1)cnc(n2)CC(C)C)NC(=O)C
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)7-16-18-8-13-9-21(10-15(13)20-16)17(23)14(5-6-24-4)19-12(3)22/h8,11,14H,5-7,9-10H2,1-4H3,(H,19,22)/t14-/m0/s1
• InChIKey: WRZXJALIIUYFCR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2008595
• LogD (pH = 7.4): 1.2009206
• Log P: 1.2009271
• Molar Refractivity: 96.3556 cm^3
• Polarizability: 37.161125 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.48
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7