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

• ChemBase ID: 497366
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NC2CC2)ccn1)NCc1ncccc1
• Canonical SMILES: O=C(c1ccnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)NC1CC1
• InChI: InChI=1S/C22H20N6O/c29-22(27-15-4-5-15)14-6-9-24-19(11-14)18-12-20(28-21-17(18)7-10-25-21)26-13-16-3-1-2-8-23-16/h1-3,6-12,15H,4-5,13H2,(H,27,29)(H2,25,26,28)
• InChIKey: BCKAVQCIPQZJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.345732
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0933878
• LogD (pH = 7.4): 2.230529
• Log P: 2.2325897
• Molar Refractivity: 111.1746 cm^3
• Polarizability: 43.343334 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.14
• LOG S: -1.68
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6