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4-(1-hydroxy-3-methylbutan-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

ChemBase ID: 322424
Molecular Formular: C16H22N2O2S
Molecular Mass: 306.42308
Monoisotopic Mass: 306.14019895
SMILES and InChIs

SMILES:
c12c(ncn(c1=O)C(C(C)C)CO)sc1c2CCCCC1
Canonical SMILES:
OCC(n1cnc2c(c1=O)c1CCCCCc1s2)C(C)C
InChI:
InChI=1S/C16H22N2O2S/c1-10(2)12(8-19)18-9-17-15-14(16(18)20)11-6-4-3-5-7-13(11)21-15/h9-10,12,19H,3-8H2,1-2H3
InChIKey:
KUGCYLXQUKTBPB-UHFFFAOYSA-N

Cite this record

CBID:322424 http://www.chembase.cn/molecule-322424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-hydroxy-3-methylbutan-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
IUPAC Traditional name
4-(1-hydroxy-3-methylbutan-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Synonyms
3-[1-(hydroxymethyl)-2-methylpropyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11288617 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.070386  H Acceptors
H Donor LogD (pH = 5.5) 3.5377166 
LogD (pH = 7.4) 3.5380816  Log P 3.5380864 
Molar Refractivity 85.7898 cm3 Polarizability 31.829723 Å3
Polar Surface Area 52.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.15  LOG S -4.12 
Polar Surface Area 55.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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