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5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol
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ChemBase ID:
470465
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Molecular Formular:
C16H13N3O2S2
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Molecular Mass:
343.42332
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Monoisotopic Mass:
343.04491867
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SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3c(scc3)CC2)c(nc(nc1)c1sccc1)O
Canonical SMILES:
Oc1nc(ncc1C(=O)N1CCc2c(C1)ccs2)c1cccs1
InChI:
InChI=1S/C16H13N3O2S2/c20-15-11(8-17-14(18-15)13-2-1-6-22-13)16(21)19-5-3-12-10(9-19)4-7-23-12/h1-2,4,6-8H,3,5,9H2,(H,17,18,20)
InChIKey:
IMXQLEBUVVLUNW-UHFFFAOYSA-N
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Cite this record
CBID:470465 http://www.chembase.cn/molecule-470465.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol
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IUPAC Traditional name
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5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol
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Synonyms
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5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-2-(2-thienyl)pyrimidin-4-ol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.663532
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.9522865
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LogD (pH = 7.4)
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3.9520595
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Log P
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3.9522896
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Molar Refractivity
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101.112 cm3
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Polarizability
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34.02109 Å3
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Polar Surface Area
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66.32 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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H Acceptors
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4
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H Donor
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1
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Log P
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1.71
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LOG S
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-3.16
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Polar Surface Area
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66.32 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent