N-{2-[methyl(phenyl)amino]propyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 744249
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: n1c(nc2c(c1NCC(N(c1ccccc1)C)C)CNC2)c1cnccc1
• Canonical SMILES: CN(c1ccccc1)C(CNc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C21H24N6/c1-15(27(2)17-8-4-3-5-9-17)11-24-21-18-13-23-14-19(18)25-20(26-21)16-7-6-10-22-12-16/h3-10,12,15,23H,11,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: OHXXAVXQDSUUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]propyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[methyl(phenyl)amino]propyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N~2~-methyl-N~2~-phenyl-N~1~-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,2-propanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.637884
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.036988
• LogD (pH = 7.4): 2.7530096
• Log P: 3.1956325
• Molar Refractivity: 120.7006 cm^3
• Polarizability: 41.653954 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.25
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6