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

• ChemBase ID: 719897
• Molecular Formular: C21H17N7
• Molecular Mass: 367.40658
• Monoisotopic Mass: 367.15454358
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(ncnc2cc1)N)NCc1ncccc1
• Canonical SMILES: Nc1ncnc2c1cc(cc2)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H17N7/c22-20-17-9-13(4-5-18(17)26-12-27-20)16-10-19(28-21-15(16)6-8-24-21)25-11-14-3-1-2-7-23-14/h1-10,12H,11H2,(H2,22,26,27)(H2,24,25,28)
• InChIKey: SSEZDENQFWSXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04611
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0596771
• LogD (pH = 7.4): 2.7220216
• Log P: 2.7418792
• Molar Refractivity: 110.2736 cm^3
• Polarizability: 43.532867 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