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7-methyl-3-(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)-1H-indole
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ChemBase ID:
360313
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Molecular Formular:
C23H25N5
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Molecular Mass:
371.4781
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Monoisotopic Mass:
371.21099583
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SMILES and InChIs
SMILES:
c1(c[nH]c2c1cccc2C)c1cc(C2CN(Cc3c(nc[nH]3)C)CC2)ccn1
Canonical SMILES:
Cc1nc[nH]c1CN1CCC(C1)c1ccnc(c1)c1c[nH]c2c1cccc2C
InChI:
InChI=1S/C23H25N5/c1-15-4-3-5-19-20(11-25-23(15)19)21-10-17(6-8-24-21)18-7-9-28(12-18)13-22-16(2)26-14-27-22/h3-6,8,10-11,14,18,25H,7,9,12-13H2,1-2H3,(H,26,27)
InChIKey:
QYTSPDYUBPSEHX-UHFFFAOYSA-N
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Cite this record
CBID:360313 http://www.chembase.cn/molecule-360313.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-methyl-3-(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)-1H-indole
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IUPAC Traditional name
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7-methyl-3-(4-{1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)-1H-indole
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Synonyms
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7-methyl-3-(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)-1H-indole
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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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14.025613
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.07545105
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LogD (pH = 7.4)
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1.7595322
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Log P
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3.1797047
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Molar Refractivity
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112.8671 cm3
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Polarizability
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45.5666 Å3
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Polar Surface Area
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60.6 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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3.45
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LOG S
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-3.85
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Polar Surface Area
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60.6 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent