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2,6-diamino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
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ChemBase ID:
323045
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Molecular Formular:
C17H16N6S
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Molecular Mass:
336.41414
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Monoisotopic Mass:
336.11571554
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SMILES and InChIs
SMILES:
c1(c2c(c(nc3c2CC(N)CC3)N)C#N)sc(c2n[nH]cc2)cc1
Canonical SMILES:
N#Cc1c(N)nc2c(c1c1ccc(s1)c1n[nH]cc1)CC(CC2)N
InChI:
InChI=1S/C17H16N6S/c18-8-11-16(10-7-9(19)1-2-12(10)22-17(11)20)15-4-3-14(24-15)13-5-6-21-23-13/h3-6,9H,1-2,7,19H2,(H2,20,22)(H,21,23)
InChIKey:
OOOVCGAGMPFNFW-UHFFFAOYSA-N
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Cite this record
CBID:323045 http://www.chembase.cn/molecule-323045.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,6-diamino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
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IUPAC Traditional name
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2,6-diamino-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
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Synonyms
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2,6-diamino-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
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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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14.389311
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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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LogD (pH = 5.5)
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-1.0493486
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LogD (pH = 7.4)
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-0.47023147
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Log P
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1.9681102
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Molar Refractivity
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95.2838 cm3
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Polarizability
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37.80761 Å3
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Polar Surface Area
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117.4 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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3
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Log P
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2.98
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LOG S
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-3.46
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Polar Surface Area
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117.4 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