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

ChemBase ID: 322633
Molecular Formular: C21H19N5O
Molecular Mass: 357.40846
Monoisotopic Mass: 357.15896025
SMILES and InChIs

SMILES:
c12nc(cc(c1cc[nH]2)c1cc(C(=O)NC)ccc1)NCc1cnccc1
Canonical SMILES:
CNC(=O)c1cccc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
InChI:
InChI=1S/C21H19N5O/c1-22-21(27)16-6-2-5-15(10-16)18-11-19(26-20-17(18)7-9-24-20)25-13-14-4-3-8-23-12-14/h2-12H,13H2,1H3,(H,22,27)(H2,24,25,26)
InChIKey:
PIVYNGHUNNUIPW-UHFFFAOYSA-N

Cite this record

CBID:322633 http://www.chembase.cn/molecule-322633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-3-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
IUPAC Traditional name
N-methyl-3-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
Synonyms
N-methyl-3-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.705576  H Acceptors
H Donor LogD (pH = 5.5) 1.8426257 
LogD (pH = 7.4) 2.498868  Log P 2.5173755 
Molar Refractivity 107.0145 cm3 Polarizability 41.2975 Å3
Polar Surface Area 82.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.89  LOG S -2.12 
Polar Surface Area 82.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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