N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 529030
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N[C@H](c1ncccc1C)C
• Canonical SMILES: C[C@@H](c1ncccc1C)Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H20N6/c1-12-5-3-8-22-17(12)13(2)23-19-15-10-21-11-16(15)24-18(25-19)14-6-4-7-20-9-14/h3-9,13,21H,10-11H2,1-2H3,(H,23,24,25)/t13-/m0/s1
• InChIKey: ALEJOGGIGJTVJW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.292782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.32448605
• LogD (pH = 7.4): 2.022775
• Log P: 2.4634933
• Molar Refractivity: 109.2328 cm^3
• Polarizability: 37.680527 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -0.85
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4