2-(ethoxymethyl)-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidine

• ChemBase ID: 674247
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: N1(c2c(nc(nc2)COCC)CC1)c1ccccc1
• Canonical SMILES: CCOCc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C15H17N3O/c1-2-19-11-15-16-10-14-13(17-15)8-9-18(14)12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3
• InChIKey: SJWBILRDFDGFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidine
• IUPAC Traditional name: 2-(ethoxymethyl)-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidine
• Synonyms: 2-(ethoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.31741
• LogD (pH = 7.4): 2.317427
• Log P: 2.3174272
• Molar Refractivity: 74.6634 cm^3
• Polarizability: 28.357409 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -3.56
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4