1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 720262
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: N1(C(=O)Cc2n3c(nc2)cccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C17H17N5O/c1-2-15-18-8-12-10-21(11-14(12)20-15)17(23)7-13-9-19-16-5-3-4-6-22(13)16/h3-6,8-9H,2,7,10-11H2,1H3
• InChIKey: ZBFGHEBWDDSXMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 2-ethyl-6-(imidazo[1,2-a]pyridin-3-ylacetyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30455127
• LogD (pH = 7.4): 0.98476905
• Log P: 1.0154825
• Molar Refractivity: 87.2977 cm^3
• Polarizability: 32.538517 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.26
• LOG S: -2.97
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3