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

• ChemBase ID: 440752
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C17H20N4O2/c1-5-14-18-7-12-8-21(9-13(12)19-14)17(23)15-10(2)6-11(3)20(4)16(15)22/h6-7H,5,8-9H2,1-4H3
• InChIKey: MOJIJJAWUOIFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.65
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: -0.16

JChem

• Molar Refractivity: 89.2936 cm^3
• Polarizability: 32.885666 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91746056
• LogD (pH = 7.4): 0.91753966
• Log P: 0.91754067