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

• ChemBase ID: 450934
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(Nc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C22H25N5O/c1-15(5-6-16-7-9-18(28-2)10-8-16)25-22-19-13-24-14-20(19)26-21(27-22)17-4-3-11-23-12-17/h3-4,7-12,15,24H,5-6,13-14H2,1-2H3,(H,25,26,27)
• InChIKey: YGRSBHMUWHITIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.024984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2893984
• LogD (pH = 7.4): 2.9808807
• Log P: 3.4227965
• Molar Refractivity: 122.6148 cm^3
• Polarizability: 42.944786 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -2.83
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 7