2-(dimethylamino)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 791471
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: N1(C(=O)C(c2ccc(cc2)F)N(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H21FN4O/c1-4-16-20-9-13-10-23(11-15(13)21-16)18(24)17(22(2)3)12-5-7-14(19)8-6-12/h5-9,17H,4,10-11H2,1-3H3
• InChIKey: NEOSGXDCJSDLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-fluorophenyl)ethanone
• Synonyms: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-(4-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73559636
• LogD (pH = 7.4): 2.1400743
• Log P: 2.3033354
• Molar Refractivity: 90.8232 cm^3
• Polarizability: 34.44762 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -2.97
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4