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

• ChemBase ID: 354924
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1(c(=O)oc2c1cccc2)C(C(=O)N1Cc2c(nc(nc2)CC)C1)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(n1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C18H18N4O3/c1-3-16-19-8-12-9-21(10-13(12)20-16)17(23)11(2)22-14-6-4-5-7-15(14)25-18(22)24/h4-8,11H,3,9-10H2,1-2H3
• InChIKey: ICLXKKOBMWPDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.224997
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6688423
• LogD (pH = 7.4): 1.6689208
• Log P: 1.6689217
• Molar Refractivity: 90.1348 cm^3
• Polarizability: 34.434185 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -2.47
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 3