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4-[(1H-imidazol-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
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ChemBase ID:
350031
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Molecular Formular:
C12H11N5O2S
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Molecular Mass:
289.31304
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Monoisotopic Mass:
289.06334562
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SMILES and InChIs
SMILES:
c1(c(c2c(s1)ncnc2NCc1ncc[nH]1)C)C(=O)O
Canonical SMILES:
OC(=O)c1sc2c(c1C)c(ncn2)NCc1ncc[nH]1
InChI:
InChI=1S/C12H11N5O2S/c1-6-8-10(15-4-7-13-2-3-14-7)16-5-17-11(8)20-9(6)12(18)19/h2-3,5H,4H2,1H3,(H,13,14)(H,18,19)(H,15,16,17)
InChIKey:
HEMZOBFDTZAFHQ-UHFFFAOYSA-N
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Cite this record
CBID:350031 http://www.chembase.cn/molecule-350031.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(1H-imidazol-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
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IUPAC Traditional name
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4-[(1H-imidazol-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
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Synonyms
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4-[(1H-imidazol-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
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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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3.3822486
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.02916098
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LogD (pH = 7.4)
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-1.1283479
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Log P
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0.02122214
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Molar Refractivity
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75.4982 cm3
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Polarizability
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27.643005 Å3
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Polar Surface Area
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103.79 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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1.27
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LOG S
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-2.4
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Polar Surface Area
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103.79 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent