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

• ChemBase ID: 530888
• Molecular Formular: C19H16N6O
• Molecular Mass: 344.36994
• Monoisotopic Mass: 344.13855916
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)N)ccn1)NCc1ncccc1
• Canonical SMILES: NC(=O)c1ccnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N6O/c20-18(26)12-4-7-22-16(9-12)15-10-17(25-19-14(15)5-8-23-19)24-11-13-3-1-2-6-21-13/h1-10H,11H2,(H2,20,26)(H2,23,24,25)
• InChIKey: LPAZBROGCHTOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.4039986
• LogD (pH = 7.4): 1.5412861
• Log P: 1.5433493
• Molar Refractivity: 99.0667 cm^3
• Polarizability: 38.544067 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.911611
• H Acceptors: 5
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.89
• LOG S: -1.17
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3