2-methyl-6-(2-phenylethyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 670664
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)CCc1ccccc1
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C15H17N3O/c1-11-16-14-10-18(9-13(14)15(19)17-11)8-7-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,16,17,19)
• InChIKey: WQXBWZFZJLWRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-phenylethyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-(2-phenylethyl)-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-6-(2-phenylethyl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.201412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97264135
• LogD (pH = 7.4): 0.6498796
• Log P: 0.86014307
• Molar Refractivity: 75.6774 cm^3
• Polarizability: 28.58912 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -2.81
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3