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

• ChemBase ID: 392762
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C19H20N4O3/c1-12(2)7-17-20-8-13-9-22(10-14(13)21-17)18(24)11-23-15-5-3-4-6-16(15)26-19(23)25/h3-6,8,12H,7,9-11H2,1-2H3
• InChIKey: OTHPAKKJWJUVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083276
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8725286
• LogD (pH = 7.4): 1.8725951
• Log P: 1.8725959
• Molar Refractivity: 94.7905 cm^3
• Polarizability: 36.268555 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: 1.48
• LOG S: -3.03
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4