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

• ChemBase ID: 756280
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: n1c(nc2c(c1NCCn1c(ncc1)CC)CNC2)c1ccncc1
• Canonical SMILES: CCc1nccn1CCNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C18H21N7/c1-2-16-21-7-9-25(16)10-8-22-18-14-11-20-12-15(14)23-17(24-18)13-3-5-19-6-4-13/h3-7,9,20H,2,8,10-12H2,1H3,(H,22,23,24)
• InChIKey: QWFCNMKWGWLHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.655773
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6929559
• LogD (pH = 7.4): 0.8725144
• Log P: 1.5193676
• Molar Refractivity: 108.7723 cm^3
• Polarizability: 37.143944 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -1.44
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6