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

• ChemBase ID: 674933
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N[C@H](c1ccccc1)C
• Canonical SMILES: C[C@@H](c1ccccc1)Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H19N5/c1-13(14-6-3-2-4-7-14)22-19-16-11-21-12-17(16)23-18(24-19)15-8-5-9-20-10-15/h2-10,13,21H,11-12H2,1H3,(H,22,23,24)/t13-/m0/s1
• InChIKey: MGRFDGMDWFXWET-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.300035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79236436
• LogD (pH = 7.4): 2.4833934
• Log P: 2.9243417
• Molar Refractivity: 106.7956 cm^3
• Polarizability: 36.833637 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -1.61
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4