6-[2-(ethylamino)pyrimidine-5-carbonyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 780786
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cnc(nc1)NCC)C2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H16N6O2/c1-3-15-14-16-4-9(5-17-14)13(22)20-6-10-11(7-20)18-8(2)19-12(10)21/h4-5H,3,6-7H2,1-2H3,(H,15,16,17)(H,18,19,21)
• InChIKey: ZTHICBUFBCJEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(ethylamino)pyrimidine-5-carbonyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[2-(ethylamino)pyrimidine-5-carbonyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.188392
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3460538
• LogD (pH = 7.4): -1.3520961
• Log P: -1.3458878
• Molar Refractivity: 82.8042 cm^3
• Polarizability: 29.408705 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.28
• LOG S: -1.61
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3