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6-hydroxy-3-(3-methylphenyl)-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:
200590
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Molecular Formular:
C22H20N4O3
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Molecular Mass:
388.4192
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Monoisotopic Mass:
388.15354052
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SMILES and InChIs
SMILES:
n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
InChI:
InChI=1S/C22H20N4O3/c1-12-5-4-6-13(11-12)26-21(28)17(20(27)25-22(26)29)19-18-15(9-10-23-19)14-7-2-3-8-16(14)24-18/h2-8,11,19,23-24,27H,9-10H2,1H3,(H,25,29)
InChIKey:
SIDDZCWUMCZWPZ-UHFFFAOYSA-N
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Cite this record
CBID:200590 http://www.chembase.cn/molecule-200590.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-hydroxy-3-(3-methylphenyl)-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-(3-methylphenyl)-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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5.99227
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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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1.1982143
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LogD (pH = 7.4)
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1.6517645
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Log P
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1.705892
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Molar Refractivity
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118.0836 cm3
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Polarizability
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42.54146 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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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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100%DMSO
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Show
data source
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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