3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile

• ChemBase ID: 499231
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: N1(C(=O)c2cc(C#N)ccc2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C22H18N4O2/c1-28-19-7-5-15(6-8-19)10-21-24-12-18-13-26(14-20(18)25-21)22(27)17-4-2-3-16(9-17)11-23/h2-9,12H,10,13-14H2,1H3
• InChIKey: DVSGRJRURNOLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile
• Synonyms: 3-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9097388
• LogD (pH = 7.4): 2.9097545
• Log P: 2.9097548
• Molar Refractivity: 105.7702 cm^3
• Polarizability: 39.614456 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -2.91
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4