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2-(2-{[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
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ChemBase ID:
460117
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Molecular Formular:
C27H25N5
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Molecular Mass:
419.5209
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Monoisotopic Mass:
419.21099583
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SMILES and InChIs
SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1n(c2ncccn2)ccc1
Canonical SMILES:
Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ncccn1
InChI:
InChI=1S/C27H25N5/c1-19-7-4-8-20(17-19)26-25-23(22-10-2-3-11-24(22)30-25)12-16-31(26)18-21-9-5-15-32(21)27-28-13-6-14-29-27/h2-11,13-15,17,26,30H,12,16,18H2,1H3
InChIKey:
PPJBNMOOWHPFMP-UHFFFAOYSA-N
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Cite this record
CBID:460117 http://www.chembase.cn/molecule-460117.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-{[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
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IUPAC Traditional name
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2-(2-{[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrrol-1-yl)pyrimidine
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Synonyms
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1-(3-methylphenyl)-2-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-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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16.271536
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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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4.6426487
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LogD (pH = 7.4)
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5.5866594
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Log P
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5.632224
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Molar Refractivity
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139.0511 cm3
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Polarizability
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50.180187 Å3
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Polar Surface Area
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49.74 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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false
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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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4.86
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LOG S
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-6.62
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Polar Surface Area
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49.74 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