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N-[2-(5-methylfuran-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
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ChemBase ID:
470642
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Molecular Formular:
C16H18N4OS
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Molecular Mass:
314.40532
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Monoisotopic Mass:
314.12013222
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SMILES and InChIs
SMILES:
c12c(c3c(s1)CNCC3)c(ncn2)NCCc1oc(cc1)C
Canonical SMILES:
Cc1ccc(o1)CCNc1ncnc2c1c1CCNCc1s2
InChI:
InChI=1S/C16H18N4OS/c1-10-2-3-11(21-10)4-7-18-15-14-12-5-6-17-8-13(12)22-16(14)20-9-19-15/h2-3,9,17H,4-8H2,1H3,(H,18,19,20)
InChIKey:
MNHBZXYUTZHHPW-UHFFFAOYSA-N
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Cite this record
CBID:470642 http://www.chembase.cn/molecule-470642.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(5-methylfuran-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
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IUPAC Traditional name
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N-[2-(5-methylfuran-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
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Synonyms
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N-[2-(5-methyl-2-furyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
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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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19.100138
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.8791213
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LogD (pH = 7.4)
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0.62650234
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Log P
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2.1353755
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Molar Refractivity
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89.8826 cm3
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Polarizability
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33.26582 Å3
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Polar Surface Area
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62.98 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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4
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H Donor
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2
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Log P
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2.94
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LOG S
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-3.0
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Polar Surface Area
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62.98 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