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

• ChemBase ID: 478542
• Molecular Formular: C22H17N5O
• Molecular Mass: 367.40328
• Monoisotopic Mass: 367.14331019
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)c1c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H17N5O/c28-22-18(11-15-3-1-2-4-19(15)26-22)17-12-20(27-21-16(17)7-10-24-21)25-13-14-5-8-23-9-6-14/h1-12H,13H2,(H,26,28)(H2,24,25,27)
• InChIKey: LYQAIKWCDXNQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-quinolin-2-one
• Synonyms: 3-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324618
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8577018
• LogD (pH = 7.4): 3.0844378
• Log P: 3.0878181
• Molar Refractivity: 111.5765 cm^3
• Polarizability: 41.14158 Å^3
• Polar Surface Area: 82.7 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: 2.62
• LOG S: -2.82
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4