(5R)-5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one

• ChemBase ID: 717341
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: N1(C(=O)[C@@H]2NC(=O)CC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H20N4O2/c1-15(2,3)14-16-6-9-7-19(8-11(9)18-14)13(21)10-4-5-12(20)17-10/h6,10H,4-5,7-8H2,1-3H3,(H,17,20)/t10-/m1/s1
• InChIKey: JGJODIWHLCATBZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: (5R)-5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• Synonyms: (5R)-5-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.058977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8156029
• LogD (pH = 7.4): 0.81555253
• Log P: 0.81564
• Molar Refractivity: 77.3395 cm^3
• Polarizability: 29.705606 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.92
• LOG S: -0.97
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2