1-ethyl-3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 774804
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C17H20N4O2/c1-4-15-18-8-12-9-20(10-14(12)19-15)16(22)13-7-6-11(3)21(5-2)17(13)23/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: GSTNOTNHILETBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methylpyridin-2-one
• Synonyms: 1-ethyl-3-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0325572
• LogD (pH = 7.4): 1.0326362
• Log P: 1.0326372
• Molar Refractivity: 89.7602 cm^3
• Polarizability: 32.885666 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.24
• LOG S: -2.58
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3