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2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
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ChemBase ID:
340087
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Molecular Formular:
C16H17N5O2
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Molecular Mass:
311.33848
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Monoisotopic Mass:
311.13822481
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SMILES and InChIs
SMILES:
c1(N2C[C@@H]3N[C@H](C2)CC3)nc(c2cc(C(=O)O)ccn2)ccn1
Canonical SMILES:
OC(=O)c1ccnc(c1)c1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N2
InChI:
InChI=1S/C16H17N5O2/c22-15(23)10-3-5-17-14(7-10)13-4-6-18-16(20-13)21-8-11-1-2-12(9-21)19-11/h3-7,11-12,19H,1-2,8-9H2,(H,22,23)/t11-,12+
InChIKey:
FLBYAIOUYFNVOF-TXEJJXNPSA-N
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Cite this record
CBID:340087 http://www.chembase.cn/molecule-340087.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
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IUPAC Traditional name
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2-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
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Synonyms
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2-{2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]pyrimidin-4-yl}isonicotinic 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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3.5886602
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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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-0.79100204
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LogD (pH = 7.4)
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-0.7887085
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Log P
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-0.78754675
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Molar Refractivity
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84.2252 cm3
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Polarizability
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33.185295 Å3
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Polar Surface Area
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91.24 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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6
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H Donor
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2
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Log P
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1.47
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LOG S
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-2.73
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Polar Surface Area
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91.24 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