3-chloro-5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine

• ChemBase ID: 862915
• Molecular Formular: C18H15ClN6
• Molecular Mass: 350.8049
• Monoisotopic Mass: 350.10467219
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(nc1)N)Cl)NCc1ccncc1
• Canonical SMILES: Nc1ncc(cc1Cl)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H15ClN6/c19-15-7-12(10-24-17(15)20)14-8-16(25-18-13(14)3-6-22-18)23-9-11-1-4-21-5-2-11/h1-8,10H,9H2,(H2,20,24)(H2,22,23,25)
• InChIKey: ZLYARLJOTPAIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• IUPAC Traditional name: 3-chloro-5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• Synonyms: 4-(6-amino-5-chloropyridin-3-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026657
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.920476
• LogD (pH = 7.4): 2.5784361
• Log P: 2.594963
• Molar Refractivity: 100.7012 cm^3
• Polarizability: 38.72049 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.11
• LOG S: -3.11
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4