4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phthalazin-1-ol

• ChemBase ID: 528787
• Molecular Formular: C21H16N6O
• Molecular Mass: 368.39134
• Monoisotopic Mass: 368.13855916
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)nnc(c2c1cccc2)O
• Canonical SMILES: Oc1nnc(c2c1cccc2)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H16N6O/c28-21-16-7-2-1-6-14(16)19(26-27-21)17-11-18(25-20-15(17)8-10-23-20)24-12-13-5-3-4-9-22-13/h1-11H,12H2,(H,27,28)(H2,23,24,25)
• InChIKey: DSDHRPLPRXATAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phthalazin-1-ol
• IUPAC Traditional name: 4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phthalazin-1-ol
• Synonyms: 4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phthalazin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.63132
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9152975
• LogD (pH = 7.4): 2.9678578
• Log P: 2.993308
• Molar Refractivity: 108.5962 cm^3
• Polarizability: 43.000805 Å^3
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.96
• LOG S: -3.37
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 4