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6-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
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ChemBase ID:
320453
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Molecular Formular:
C20H28N4O2
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Molecular Mass:
356.46192
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Monoisotopic Mass:
356.22122616
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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
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Cite this record
CBID:320453 http://www.chembase.cn/molecule-320453.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
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IUPAC Traditional name
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6-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
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Synonyms
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6-{[(5-methyl-2-furyl)methyl]amino}-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.629289
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.52032
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LogD (pH = 7.4)
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0.07273927
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Log P
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1.870144
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Molar Refractivity
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105.2334 cm3
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Polarizability
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38.99702 Å3
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Polar Surface Area
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70.4 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.56
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LOG S
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-4.51
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Polar Surface Area
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70.4 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent