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

• ChemBase ID: 353947
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(nc2c(c1NCCCn1c(ncc1)CC)CNC2)c1cnccc1
• Canonical SMILES: CCc1nccn1CCCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H23N7/c1-2-17-22-8-10-26(17)9-4-7-23-19-15-12-21-13-16(15)24-18(25-19)14-5-3-6-20-11-14/h3,5-6,8,10-11,21H,2,4,7,9,12-13H2,1H3,(H,23,24,25)
• InChIKey: LTXUZBGCRBRWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.662977
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6210377
• LogD (pH = 7.4): 0.9467527
• Log P: 1.592423
• Molar Refractivity: 113.6377 cm^3
• Polarizability: 38.988544 Å^3
• Polar Surface Area: 80.55 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: -0.08
• LOG S: -1.98
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7