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2-(ethoxymethyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
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ChemBase ID:
323063
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Molecular Formular:
C16H24N6OS
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Molecular Mass:
348.46636
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Monoisotopic Mass:
348.17323042
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SMILES and InChIs
SMILES:
c1(nc(nc2c1CCNCC2)COCC)NCc1nnc(s1)CC
Canonical SMILES:
CCOCc1nc(NCc2nnc(s2)CC)c2c(n1)CCNCC2
InChI:
InChI=1S/C16H24N6OS/c1-3-14-21-22-15(24-14)9-18-16-11-5-7-17-8-6-12(11)19-13(20-16)10-23-4-2/h17H,3-10H2,1-2H3,(H,18,19,20)
InChIKey:
XIJAFZNPISPQLY-UHFFFAOYSA-N
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Cite this record
CBID:323063 http://www.chembase.cn/molecule-323063.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(ethoxymethyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
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IUPAC Traditional name
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2-(ethoxymethyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
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Synonyms
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2-(ethoxymethyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-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)
Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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Acid pKa
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17.215229
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-2.235666
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LogD (pH = 7.4)
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-1.0351813
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Log P
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1.0419258
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Molar Refractivity
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98.1292 cm3
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Polarizability
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35.887787 Å3
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Polar Surface Area
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84.85 Å2
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Rotatable Bonds
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7
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H Acceptors
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6
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H Donor
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2
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Log P
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0.83
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LOG S
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-1.44
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Polar Surface Area
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84.85 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent