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

• ChemBase ID: 759781
• Molecular Formular: C21H17N7
• Molecular Mass: 367.40658
• Monoisotopic Mass: 367.15454358
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(ncnc2cc1)N)NCc1cnccc1
• Canonical SMILES: Nc1ncnc2c1cc(cc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H17N7/c22-20-17-8-14(3-4-18(17)26-12-27-20)16-9-19(28-21-15(16)5-7-24-21)25-11-13-2-1-6-23-10-13/h1-10,12H,11H2,(H2,22,26,27)(H2,24,25,28)
• InChIKey: URLKKURFZGUHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046518
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9003776
• LogD (pH = 7.4): 2.6389663
• Log P: 2.6604075
• Molar Refractivity: 110.7958 cm^3
• Polarizability: 43.532013 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.95
• LOG S: -3.35
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4