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6-hydroxy-3-(2-phenylethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
210290
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Molecular Formular:
C23H22N4O3
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Molecular Mass:
402.44578
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Monoisotopic Mass:
402.16919058
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SMILES and InChIs
SMILES:
c1(c(=O)n(c(=O)[nH]c1O)CCc1ccccc1)C1c2[nH]c3c(c2CCN1)cccc3
Canonical SMILES:
Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)CCc1ccccc1
InChI:
InChI=1S/C23H22N4O3/c28-21-18(20-19-16(10-12-24-20)15-8-4-5-9-17(15)25-19)22(29)27(23(30)26-21)13-11-14-6-2-1-3-7-14/h1-9,20,24-25,28H,10-13H2,(H,26,30)
InChIKey:
IGHWPCUWJLETAV-UHFFFAOYSA-N
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Cite this record
CBID:210290 http://www.chembase.cn/molecule-210290.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-hydroxy-3-(2-phenylethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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6-hydroxy-3-(2-phenylethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.352692
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H Acceptors
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4
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H Donor
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4
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LogD (pH = 5.5)
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1.0921024
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LogD (pH = 7.4)
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1.8345994
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Log P
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1.8569484
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Molar Refractivity
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122.6324 cm3
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Polarizability
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44.480404 Å3
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Polar Surface Area
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97.46 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent