N-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-2-fluorobenzamide

• ChemBase ID: 791376
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H19FN4O2/c1-2-16-21-9-12-10-23(11-15(12)22-16)17(24)7-8-20-18(25)13-5-3-4-6-14(13)19/h3-6,9H,2,7-8,10-11H2,1H3,(H,20,25)
• InChIKey: MYKYDHYKHZTNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-2-fluorobenzamide
• Synonyms: N-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-2-fluorobenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4006033
• LogD (pH = 7.4): 1.4006813
• Log P: 1.4006828
• Molar Refractivity: 91.2097 cm^3
• Polarizability: 33.974453 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -2.97
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5