3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridazine

• ChemBase ID: 689422
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)c2nnccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1cccnn1
• InChI: InChI=1S/C15H17N5O/c1-15(2,3)14-16-7-10-8-20(9-12(10)18-14)13(21)11-5-4-6-17-19-11/h4-7H,8-9H2,1-3H3
• InChIKey: BQWDQFYKLUZSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.239343
• LogD (pH = 7.4): 1.2393798
• Log P: 1.2393802
• Molar Refractivity: 79.9003 cm^3
• Polarizability: 29.443369 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.26
• LOG S: -1.5
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 2