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

• ChemBase ID: 552041
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)Cc2cc3NC(=O)COc3cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H22N4O3/c1-20(2,3)19-21-8-13-9-24(10-15(13)23-19)18(26)7-12-4-5-16-14(6-12)22-17(25)11-27-16/h4-6,8H,7,9-11H2,1-3H3,(H,22,25)
• InChIKey: UJDILOJMOJVESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1481042
• LogD (pH = 7.4): 2.1481133
• Log P: 2.1481404
• Molar Refractivity: 101.3844 cm^3
• Polarizability: 38.108635 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -3.26
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3