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3-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine

ChemBase ID: 450098
Molecular Formular: C21H25N3
Molecular Mass: 319.4433
Monoisotopic Mass: 319.20484782
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1cnccc1
Canonical SMILES:
CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1)(C)C
InChI:
InChI=1S/C21H25N3/c1-21(2,3)20-19-17(16-8-4-5-9-18(16)23-19)10-12-24(20)14-15-7-6-11-22-13-15/h4-9,11,13,20,23H,10,12,14H2,1-3H3
InChIKey:
SLWNOMGIVYZTCV-UHFFFAOYSA-N

Cite this record

CBID:450098 http://www.chembase.cn/molecule-450098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine
IUPAC Traditional name
3-({1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine
Synonyms
1-tert-butyl-2-(3-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.363394  H Acceptors
H Donor LogD (pH = 5.5) 2.598864 
LogD (pH = 7.4) 3.999917  Log P 4.162166 
Molar Refractivity 99.1425 cm3 Polarizability 39.786716 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.37  LOG S -3.73 
Polar Surface Area 31.92 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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