1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 689589
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: N1(C(=O)CCn2c(ncc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C17H23N5O/c1-12-18-6-8-21(12)7-5-15(23)22-10-13-9-19-16(17(2,3)4)20-14(13)11-22/h6,8-9H,5,7,10-11H2,1-4H3
• InChIKey: MDUPOMLYWUCHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: 2-tert-butyl-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5532093
• LogD (pH = 7.4): 1.40441
• Log P: 1.654692
• Molar Refractivity: 88.3859 cm^3
• Polarizability: 33.686325 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.04
• LOG S: -2.83
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4