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

• ChemBase ID: 761783
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N1(C(=O)c2c(nccc2)O)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C20H18N4O3/c1-27-15-6-4-13(5-7-15)9-18-22-10-14-11-24(12-17(14)23-18)20(26)16-3-2-8-21-19(16)25/h2-8,10H,9,11-12H2,1H3,(H,21,25)
• InChIKey: MLLZBQRLMWFIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.008591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8192513
• LogD (pH = 7.4): 2.8182583
• Log P: 2.819299
• Molar Refractivity: 100.1861 cm^3
• Polarizability: 37.516796 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.55
• LOG S: -2.68
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4