2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methylpyrazine

• ChemBase ID: 623315
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C14H15N5O/c1-3-13-17-5-10-7-19(8-12(10)18-13)14(20)11-6-15-9(2)4-16-11/h4-6H,3,7-8H2,1-2H3
• InChIKey: BHRWRVSBTSNXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21530393
• LogD (pH = 7.4): 0.21538389
• Log P: 0.21538492
• Molar Refractivity: 73.3961 cm^3
• Polarizability: 27.527048 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.02
• LOG S: -1.6
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 2