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2-methyl-6-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
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ChemBase ID:
370864
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Molecular Formular:
C22H25N3O
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Molecular Mass:
347.4534
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Monoisotopic Mass:
347.19976244
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SMILES and InChIs
SMILES:
c12c(c3c([nH]2)cccc3)CCN(C1CC(C)C)C(=O)c1nc(ccc1)C
Canonical SMILES:
Cc1cccc(n1)C(=O)N1CCc2c(C1CC(C)C)[nH]c1c2cccc1
InChI:
InChI=1S/C22H25N3O/c1-14(2)13-20-21-17(16-8-4-5-9-18(16)24-21)11-12-25(20)22(26)19-10-6-7-15(3)23-19/h4-10,14,20,24H,11-13H2,1-3H3
InChIKey:
CWBWCLOQWOCAAY-UHFFFAOYSA-N
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Cite this record
CBID:370864 http://www.chembase.cn/molecule-370864.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-6-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
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IUPAC Traditional name
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2-methyl-6-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
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Synonyms
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1-isobutyl-2-[(6-methyl-2-pyridinyl)carbonyl]-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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15.290472
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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4.0245123
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LogD (pH = 7.4)
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4.0245953
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Log P
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4.024596
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Molar Refractivity
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103.971 cm3
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Polarizability
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41.0252 Å3
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Polar Surface Area
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48.99 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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1
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Log P
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4.44
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LOG S
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-6.0
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Polar Surface Area
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48.99 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