2-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 528958
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(c2nc(c3c(n2)CNC3)NCc2c(OC)cccc2)c[nH]c2c1cccc2
• Canonical SMILES: COc1ccccc1CNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-28-20-9-5-2-6-14(20)10-25-21-17-11-23-13-19(17)26-22(27-21)16-12-24-18-8-4-3-7-15(16)18/h2-9,12,23-24H,10-11,13H2,1H3,(H,25,26,27)
• InChIKey: HPPHPACYCLZWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-(1H-indol-3-yl)-N-(2-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.584416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5469232
• LogD (pH = 7.4): 3.2299356
• Log P: 3.6707292
• Molar Refractivity: 122.0834 cm^3
• Polarizability: 43.640217 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.85
• LOG S: -2.48
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 5