N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 575716
• Molecular Formular: C21H19N7
• Molecular Mass: 369.42246
• Monoisotopic Mass: 369.17019364
• SMILES: n1c(nc2c(c1NCc1c(n3cncc3)cccc1)CNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCc2ccccc2n2ccnc2)c2c(n1)CNC2
• InChI: InChI=1S/C21H19N7/c1-2-6-19(28-9-8-23-14-28)15(4-1)11-25-21-17-12-24-13-18(17)26-20(27-21)16-5-3-7-22-10-16/h1-10,14,24H,11-13H2,(H,25,26,27)
• InChIKey: YVWHLKDYJLVQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.803534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.48691732
• LogD (pH = 7.4): 1.7379553
• Log P: 2.2152207
• Molar Refractivity: 130.3252 cm^3
• Polarizability: 42.070683 Å^3
• Polar Surface Area: 80.55 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: 0.7
• LOG S: -1.48
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5