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

• ChemBase ID: 561893
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnc2n1cccc2)C
• InChI: InChI=1S/C18H19N5O/c1-12(2)7-16-19-8-13-10-22(11-14(13)21-16)18(24)15-9-20-17-5-3-4-6-23(15)17/h3-6,8-9,12H,7,10-11H2,1-2H3
• InChIKey: LIAVMZXKHXTRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5847448
• LogD (pH = 7.4): 1.6660069
• Log P: 1.6671648
• Molar Refractivity: 92.3959 cm^3
• Polarizability: 34.171803 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: 0.79
• LOG S: -2.22
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3