1-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-imidazole

• ChemBase ID: 340364
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C18H17N5O/c1-2-17-20-9-14-10-23(11-16(14)21-17)18(24)13-3-5-15(6-4-13)22-8-7-19-12-22/h3-9,12H,2,10-11H2,1H3
• InChIKey: NNXBLJYVAMTCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-imidazole
• IUPAC Traditional name: 1-(4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)imidazole
• Synonyms: 2-ethyl-6-[4-(1H-imidazol-1-yl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2263967
• LogD (pH = 7.4): 1.7605594
• Log P: 1.7964516
• Molar Refractivity: 101.4388 cm^3
• Polarizability: 34.60236 Å^3
• Polar Surface Area: 63.91 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: -0.15
• LOG S: -2.71
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3