2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(pyrrolidin-1-yl)pyrazine

• ChemBase ID: 356900
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: N1(c2c(N3CCCC3)nccn2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1nccnc1N1CCCC1
• InChI: InChI=1S/C22H24N6O/c1-29-18-6-4-16(5-7-18)12-20-25-13-17-14-28(15-19(17)26-20)22-21(23-8-9-24-22)27-10-2-3-11-27/h4-9,13H,2-3,10-12,14-15H2,1H3
• InChIKey: XZFFWGIKWDOOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(pyrrolidin-1-yl)pyrazine
• IUPAC Traditional name: 2-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(pyrrolidin-1-yl)pyrazine
• Synonyms: 2-(4-methoxybenzyl)-6-(3-pyrrolidin-1-ylpyrazin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.371908
• LogD (pH = 7.4): 3.3723867
• Log P: 3.372393
• Molar Refractivity: 113.8882 cm^3
• Polarizability: 42.077663 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -3.65
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 5