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

• ChemBase ID: 529634
• Molecular Formular: C23H19N5O
• Molecular Mass: 381.42986
• Monoisotopic Mass: 381.15896025
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)c1c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C23H19N5O/c1-14-16-4-2-3-5-19(16)27-23(29)21(14)18-12-20(28-22-17(18)8-11-25-22)26-13-15-6-9-24-10-7-15/h2-12H,13H2,1H3,(H,27,29)(H2,25,26,28)
• InChIKey: VJEDNZYXJJXJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235969
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1668873
• LogD (pH = 7.4): 3.383995
• Log P: 3.3872128
• Molar Refractivity: 115.8585 cm^3
• Polarizability: 42.985275 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.21
• LOG S: -3.42
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4