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3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]benzoic acid
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ChemBase ID:
370198
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Molecular Formular:
C19H21N3O2
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Molecular Mass:
323.38894
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Monoisotopic Mass:
323.16337693
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SMILES and InChIs
SMILES:
c1(N2CC(Cc3cc(C(=O)O)ccc3)CC2)c2c(ncn1)CCC2
Canonical SMILES:
OC(=O)c1cccc(c1)CC1CCN(C1)c1ncnc2c1CCC2
InChI:
InChI=1S/C19H21N3O2/c23-19(24)15-4-1-3-13(10-15)9-14-7-8-22(11-14)18-16-5-2-6-17(16)20-12-21-18/h1,3-4,10,12,14H,2,5-9,11H2,(H,23,24)
InChIKey:
VIAQIIQLAWHYNY-UHFFFAOYSA-N
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Cite this record
CBID:370198 http://www.chembase.cn/molecule-370198.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]benzoic acid
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IUPAC Traditional name
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3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]benzoic acid
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Synonyms
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3-{[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzoic 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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4.0550632
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.9540899
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LogD (pH = 7.4)
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0.56750226
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Log P
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2.0979843
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Molar Refractivity
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93.8866 cm3
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Polarizability
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34.637577 Å3
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Polar Surface Area
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66.32 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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1
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Log P
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3.44
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LOG S
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-4.5
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Polar Surface Area
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66.32 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