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

• ChemBase ID: 668772
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C17H16N4O3/c1-2-15-18-6-11-7-21(8-13(11)19-15)17(23)10-3-4-12-14(5-10)24-9-16(22)20-12/h3-6H,2,7-9H2,1H3,(H,20,22)
• InChIKey: FDKJOUUQCJPBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.361661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9449968
• LogD (pH = 7.4): 0.9450302
• Log P: 0.945077
• Molar Refractivity: 88.2575 cm^3
• Polarizability: 32.398422 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.39
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2