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2-(2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
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ChemBase ID:
450246
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Molecular Formular:
C24H19N5O
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Molecular Mass:
393.44056
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Monoisotopic Mass:
393.15896025
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SMILES and InChIs
SMILES:
c1(nc2n(c1)cccc2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
Canonical SMILES:
O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1cn2c(n1)cccc2
InChI:
InChI=1S/C24H19N5O/c30-24(20-15-28-13-6-4-10-21(28)26-20)29-14-11-17-16-7-1-2-8-18(16)27-22(17)23(29)19-9-3-5-12-25-19/h1-10,12-13,15,23,27H,11,14H2
InChIKey:
STVDMPCYYLWMMX-UHFFFAOYSA-N
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Cite this record
CBID:450246 http://www.chembase.cn/molecule-450246.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
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IUPAC Traditional name
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2-(2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
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Synonyms
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2-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline
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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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15.143884
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.0168073
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LogD (pH = 7.4)
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3.02662
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Log P
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3.0267458
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Molar Refractivity
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115.0012 cm3
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Polarizability
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44.4224 Å3
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Polar Surface Area
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66.29 Å2
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Rotatable Bonds
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2
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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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1
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Log P
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2.54
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LOG S
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-6.06
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Polar Surface Area
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66.29 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent