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2-methyl-5-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine
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ChemBase ID:
370227
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Molecular Formular:
C23H21N5O
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Molecular Mass:
383.44574
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Monoisotopic Mass:
383.17461032
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SMILES and InChIs
SMILES:
c12C(N(C(=O)c3ncc(nc3)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
Canonical SMILES:
Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnc(cn1)C
InChI:
InChI=1S/C23H21N5O/c1-14-6-5-9-19(26-14)22-21-17(16-7-3-4-8-18(16)27-21)10-11-28(22)23(29)20-13-24-15(2)12-25-20/h3-9,12-13,22,27H,10-11H2,1-2H3
InChIKey:
ZEYCHMSWIGHVRG-UHFFFAOYSA-N
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Cite this record
CBID:370227 http://www.chembase.cn/molecule-370227.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-5-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine
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IUPAC Traditional name
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2-methyl-5-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazine
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Synonyms
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2-[(5-methyl-2-pyrazinyl)carbonyl]-1-(6-methyl-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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15.143879
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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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LogD (pH = 5.5)
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2.03969
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LogD (pH = 7.4)
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2.0674715
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Log P
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2.0678377
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Molar Refractivity
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109.992 cm3
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Polarizability
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43.194366 Å3
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Polar Surface Area
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74.77 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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2.07
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LOG S
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-6.12
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Polar Surface Area
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74.77 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