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6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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ChemBase ID:
320810
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Molecular Formular:
C13H18N6O2
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Molecular Mass:
290.32102
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Monoisotopic Mass:
290.14912385
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SMILES and InChIs
SMILES:
n12c(=O)c(C(=O)N3C[C@@H]([C@H](C3)N)CCC)c[nH]c1ncn2
Canonical SMILES:
CCC[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]c2n(c1=O)ncn2
InChI:
InChI=1S/C13H18N6O2/c1-2-3-8-5-18(6-10(8)14)11(20)9-4-15-13-16-7-17-19(13)12(9)21/h4,7-8,10H,2-3,5-6,14H2,1H3,(H,15,16,17)/t8-,10-/m0/s1
InChIKey:
KNJQOUFOWAWHEE-WPRPVWTQSA-N
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Cite this record
CBID:320810 http://www.chembase.cn/molecule-320810.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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IUPAC Traditional name
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6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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Synonyms
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6-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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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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10.057486
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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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LogD (pH = 5.5)
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-3.2177427
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LogD (pH = 7.4)
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-2.2149496
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Log P
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-0.6384959
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Molar Refractivity
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78.0457 cm3
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Polarizability
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28.812895 Å3
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Polar Surface Area
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106.14 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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-0.77
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LOG S
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-1.97
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Polar Surface Area
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109.38 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent