1-(2-chlorophenyl)-2-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 763766
• Molecular Formular: C19H18ClN5O
• Molecular Mass: 367.83212
• Monoisotopic Mass: 367.1199879
• SMILES: n1c(nc2c(c1NCC(c1c(Cl)cccc1)O)CNC2)c1cnccc1
• Canonical SMILES: OC(c1ccccc1Cl)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H18ClN5O/c20-15-6-2-1-5-13(15)17(26)11-23-19-14-9-22-10-16(14)24-18(25-19)12-4-3-7-21-8-12/h1-8,17,22,26H,9-11H2,(H,23,24,25)
• InChIKey: OFLYMAFJNOSXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(2-chlorophenyl)-2-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethanol
• Synonyms: 1-(2-chlorophenyl)-2-{[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.88872
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.3132421
• LogD (pH = 7.4): 2.0047786
• Log P: 2.4468007
• Molar Refractivity: 113.1441 cm^3
• Polarizability: 39.288364 Å^3
• Polar Surface Area: 82.96 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 0.97
• LOG S: -1.7
• Polar Surface Area: 82.96 Å^2