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164256488 molecular structure
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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

ChemBase ID: 200578
Molecular Formular: C21H24N4O2S
Molecular Mass: 396.50586
Monoisotopic Mass: 396.16199703
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

Cite this record

CBID:200578 http://www.chembase.cn/molecule-200578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
3-cyclohexyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one
PubChem SID
164256488
PubChem CID
3751993

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3751993 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.683456  H Acceptors
H Donor LogD (pH = 5.5) 1.7927344 
LogD (pH = 7.4) 2.8160949  Log P 2.7877438 
Molar Refractivity 122.2699 cm3 Polarizability 44.903618 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
100%DMSO expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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