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

• ChemBase ID: 531559
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(N)ccc1)NCc1cnccc1
• Canonical SMILES: Nc1cccc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6/c19-16-5-1-4-15(23-16)14-9-17(24-18-13(14)6-8-21-18)22-11-12-3-2-7-20-10-12/h1-10H,11H2,(H2,19,23)(H2,21,22,24)
• InChIKey: WOKFHNFXASIFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839789
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.72541
• LogD (pH = 7.4): 2.3605857
• Log P: 2.3767686
• Molar Refractivity: 95.5244 cm^3
• Polarizability: 36.88272 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: 1.51
• LOG S: -1.5
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4