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3-cyclohexyl-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:
200578
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Molecular Formular:
C21H24N4O2S
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Molecular Mass:
396.50586
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Monoisotopic Mass:
396.16199703
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SMILES and InChIs
SMILES:
c1(c(=O)n(c(=S)[nH]c1O)C1CCCCC1)C1c2[nH]c3c(c2CCN1)cccc3
Canonical SMILES:
Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C1CCCCC1
InChI:
InChI=1S/C21H24N4O2S/c26-19-16(20(27)25(21(28)24-19)12-6-2-1-3-7-12)18-17-14(10-11-22-18)13-8-4-5-9-15(13)23-17/h4-5,8-9,12,18,22-23,26H,1-3,6-7,10-11H2,(H,24,28)
InChIKey:
UOFAJPGULOPCKI-UHFFFAOYSA-N
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Cite this record
CBID:200578 http://www.chembase.cn/molecule-200578.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-cyclohexyl-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-cyclohexyl-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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6.683456
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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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1.7927344
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LogD (pH = 7.4)
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2.8160949
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Log P
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2.7877438
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Molar Refractivity
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122.2699 cm3
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Polarizability
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44.903618 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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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