N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-2-yl]acetamide

• ChemBase ID: 669654
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CSCC[C@@H](C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C19H22N4O2S/c1-13(24)21-16(8-9-26-2)19(25)23-11-15-10-20-18(22-17(15)12-23)14-6-4-3-5-7-14/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,21,24)/t16-/m0/s1
• InChIKey: FRDPYXMUQZSTJN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-2-yl]acetamide
• Synonyms: N-{(1S)-3-(methylthio)-1-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]propyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.48592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6671093
• LogD (pH = 7.4): 1.6671233
• Log P: 1.6671268
• Molar Refractivity: 113.3658 cm^3
• Polarizability: 40.12911 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.44
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6