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N-butyl-N-methyl-3-({[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

ChemBase ID: 320587
Molecular Formular: C23H26N6O2
Molecular Mass: 418.49154
Monoisotopic Mass: 418.2117241
SMILES and InChIs

SMILES:
c1(nc2n(c1CNCc1n[nH]c(=O)c3c1cccc3)cccc2)C(=O)N(CCCC)C
Canonical SMILES:
CCCCN(C(=O)c1nc2n(c1CNCc1n[nH]c(=O)c3c1cccc3)cccc2)C
InChI:
InChI=1S/C23H26N6O2/c1-3-4-12-28(2)23(31)21-19(29-13-8-7-11-20(29)25-21)15-24-14-18-16-9-5-6-10-17(16)22(30)27-26-18/h5-11,13,24H,3-4,12,14-15H2,1-2H3,(H,27,30)
InChIKey:
LUWDQRVSKIXUIW-UHFFFAOYSA-N

Cite this record

CBID:320587 http://www.chembase.cn/molecule-320587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-butyl-N-methyl-3-({[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
IUPAC Traditional name
N-butyl-N-methyl-3-({[(4-oxo-3H-phthalazin-1-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
Synonyms
N-butyl-N-methyl-3-({[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
H Donor Log P 0.73 
LOG S -4.13  Polar Surface Area 95.39 Å2
Rotatable Bonds H Acceptors
LogD (pH = 5.5) 0.50874484  LogD (pH = 7.4) 1.6935596 
Log P 1.7820042  Molar Refractivity 120.8725 cm3
Polarizability 44.799084 Å3 Polar Surface Area 91.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 11.035915  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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