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

• ChemBase ID: 580848
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1c(nc2c(c1NCc1c(OC)cccc1)CNC2)c1cnccc1
• Canonical SMILES: COc1ccccc1CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c1-25-17-7-3-2-5-13(17)10-22-19-15-11-21-12-16(15)23-18(24-19)14-6-4-8-20-9-14/h2-9,21H,10-12H2,1H3,(H,22,23,24)
• InChIKey: HSSFONVCVNGDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.75992
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18488073
• LogD (pH = 7.4): 1.8761998
• Log P: 2.317763
• Molar Refractivity: 108.84 cm^3
• Polarizability: 37.48695 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: 0.86
• LOG S: -1.36
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5