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

• ChemBase ID: 658127
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: N1(C(=O)Cc2cc3nc([nH]c3cc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H19N5O/c1-3-17-19-8-13-9-23(10-16(13)22-17)18(24)7-12-4-5-14-15(6-12)21-11(2)20-14/h4-6,8H,3,7,9-10H2,1-2H3,(H,20,21)
• InChIKey: WZTANLJXZPUWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• Synonyms: 2-ethyl-6-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9421147
• LogD (pH = 7.4): 1.6756604
• Log P: 1.7060535
• Molar Refractivity: 90.893 cm^3
• Polarizability: 35.65186 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -1.95
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3