2-ethyl-6-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 547777
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C16H15N5O/c1-2-14-17-7-11-9-20(10-12(11)19-14)16(22)13-8-18-15-5-3-4-6-21(13)15/h3-8H,2,9-10H2,1H3
• InChIKey: BAIIQQOUEYEUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-ethyl-6-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-ethyl-6-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.85656255
• LogD (pH = 7.4): 0.9378368
• Log P: 0.93899477
• Molar Refractivity: 83.2463 cm^3
• Polarizability: 30.496153 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.09
• LOG S: -2.57
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2