3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridazine

• ChemBase ID: 463533
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)c2nnccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccnn1)C
• InChI: InChI=1S/C15H17N5O/c1-10(2)6-14-16-7-11-8-20(9-13(11)18-14)15(21)12-4-3-5-17-19-12/h3-5,7,10H,6,8-9H2,1-2H3
• InChIKey: CWNIQTUZZPSOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridazine
• IUPAC Traditional name: 3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridazine
• Synonyms: 2-isobutyl-6-(pyridazin-3-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.8409062
• LogD (pH = 7.4): 0.8409737
• Log P: 0.84097457
• Molar Refractivity: 79.9744 cm^3
• Polarizability: 29.444025 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: -1.08
• LOG S: -1.65
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0