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6-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

ChemBase ID: 320453
Molecular Formular: C20H28N4O2
Molecular Mass: 356.46192
Monoisotopic Mass: 356.22122616
SMILES and InChIs

SMILES:
c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2oc(cc2)C)cc1
Canonical SMILES:
CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1ccc(o1)C
InChI:
InChI=1S/C20H28N4O2/c1-15-6-8-18(26-15)14-23-19-9-7-16(13-22-19)20(25)21-11-10-17-5-3-4-12-24(17)2/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,21,25)(H,22,23)
InChIKey:
PJVUEMYUNBMASJ-UHFFFAOYSA-N

Cite this record

CBID:320453 http://www.chembase.cn/molecule-320453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
IUPAC Traditional name
6-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
Synonyms
6-{[(5-methyl-2-furyl)methyl]amino}-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.629289  H Acceptors
H Donor LogD (pH = 5.5) -1.52032 
LogD (pH = 7.4) 0.07273927  Log P 1.870144 
Molar Refractivity 105.2334 cm3 Polarizability 38.99702 Å3
Polar Surface Area 70.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.56  LOG S -4.51 
Polar Surface Area 70.4 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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