4-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 422323
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-2-17-20-9-13-10-22(11-14(13)21-17)18(24)7-8-23-15-5-3-4-6-16(15)26-12-19(23)25/h3-6,9H,2,7-8,10-12H2,1H3
• InChIKey: VSEZMAHZOYACHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9310519
• LogD (pH = 7.4): 0.93113065
• Log P: 0.93113166
• Molar Refractivity: 94.9012 cm^3
• Polarizability: 36.277035 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -2.39
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4