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

• ChemBase ID: 354110
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c1-25-17-5-3-2-4-14(17)10-22-19-15-11-21-12-16(15)23-18(24-19)13-6-8-20-9-7-13/h2-9,21H,10-12H2,1H3,(H,22,23,24)
• InChIKey: HMEXOFXOQICCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.804476
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18371005
• LogD (pH = 7.4): 1.8715132
• Log P: 2.317763
• Molar Refractivity: 108.84 cm^3
• Polarizability: 37.485195 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -1.2
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5