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3-(2,5-dimethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
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ChemBase ID:
200609
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Molecular Formular:
C23H22N4O2S
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Molecular Mass:
418.51138
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Monoisotopic Mass:
418.14634696
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SMILES and InChIs
SMILES:
n1(c(=S)[nH]c(c(c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)c1c(ccc(c1)C)C
Canonical SMILES:
Cc1ccc(c(c1)n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O)C
InChI:
InChI=1S/C23H22N4O2S/c1-12-7-8-13(2)17(11-12)27-22(29)18(21(28)26-23(27)30)20-19-15(9-10-24-20)14-5-3-4-6-16(14)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,30)
InChIKey:
SVZNUEHNBHFUAH-UHFFFAOYSA-N
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Cite this record
CBID:200609 http://www.chembase.cn/molecule-200609.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2,5-dimethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
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IUPAC Traditional name
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3-(2,5-dimethylphenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one
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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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6.38641
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H Acceptors
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3
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H Donor
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4
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LogD (pH = 5.5)
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2.657488
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LogD (pH = 7.4)
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3.3900542
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Log P
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3.4326086
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Molar Refractivity
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131.1157 cm3
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Polarizability
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47.710117 Å3
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Polar Surface Area
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80.39 Å2
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Rotatable Bonds
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1
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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