3-(2-ethyl-1H-imidazol-1-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase ID: 859010
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: N1(C(=O)CCn2c(ncc2)CC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCc1nccn1CCC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-2-18-21-9-11-24(18)10-8-19(26)25-13-16-12-22-20(23-17(16)14-25)15-6-4-3-5-7-15/h3-7,9,11-12H,2,8,10,13-14H2,1H3
• InChIKey: APZXGJMZKRNZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• Synonyms: 6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2930478
• LogD (pH = 7.4): 2.169519
• Log P: 2.371456
• Molar Refractivity: 110.0971 cm^3
• Polarizability: 38.507877 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -3.19
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5